Project ID: plumID:21.027
Source: L858R/plumed.dat
Originally used with PLUMED version: 2.4
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
#RESTARTMOLINFOThis command is used to provide information on the molecules that are present in your system. More detailsSTRUCTURE=L858R_active.pdb The MOLINFO action with label calculates somethinga file in pdb format containing a reference structureWHOLEMOLECULESThis action is used to rebuild molecules that can become split by the periodic boundary conditions. More detailsENTITY0=1-4722the atoms that make up a molecule that you wish to align
# Distances describing the two saltbridges K745(NZ):E762(CD) and K745(ΝΖ):D855(CG) # that reflect the conformation of the aC helix # (CVs described in Ludo's paper doi:10.1073/pnas.1221953110)
K745_E762:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=745,1078 The DISTANCE action with label K745_E762 calculates the following quantities:the pair of atom that we are calculating the distance betweenK745_D855:
Quantity Description K745_E762.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=745,2521the pair of atom that we are calculating the distance between
# Distance between the two distance # When both saltbridges are formed, the distance between the two distances (CV) # is close to 0. This CV is able to characterise the displacement of the fuctionally important # E762 located in the aC helix of the N-lobe in its transition from the so-called "aC-in" to "aC-out" conformation The DISTANCE action with label K745_D855 calculates the following quantities:
Quantity Description K745_D855.value the DISTANCE between this pair of atoms MATHEVAL...An alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsLABEL=da label for the action so that its output can be referenced in the input to other actionsARG=K745_E762,K745_D855the input to this functionVAR=a,bthe names to give each of the arguments in the functionFUNC=a-bthe function you wish to evaluatePERIODIC=NO ... MATHEVALif the output of your function is periodic then you should specify the periodicity of the function
# Distance from active cmap The MATHEVAL action with label d calculates the following quantities:
Quantity Description d.value an arbitrary function INCLUDEIncludes an external input file, similar to #include in C preprocessor. More details. Show included fileFILE=cmap_active.dat # The command: # INCLUDE FILE=cmap_active.dat # ensures PLUMED loads the contents of the file called cmap_active.dat # The contents of this file are shown below (click the red comment to hide them). The INCLUDE action with label cmap_active.dat calculates somethingfile to be includedCONTACTMAP...Calculate the distances between a number of pairs of atoms and transform each distance by a switching function. More detailsATOMS1=198,499the atoms involved in each of the contacts you wish to calculateREFERENCE1=0.53573700A reference value for a given contact, by default is 0WEIGHT1=1.0A weight value for a given contact, by default is 1SWITCH1={RATIONAL R_0=0.410519 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS2=200,501the atoms involved in each of the contacts you wish to calculateREFERENCE2=0.51570400A reference value for a given contact, by default is 0WEIGHT2=1.0A weight value for a given contact, by default is 1SWITCH2={RATIONAL R_0=0.413010 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS3=240,470the atoms involved in each of the contacts you wish to calculateREFERENCE3=0.83246000A reference value for a given contact, by default is 0WEIGHT3=1.0A weight value for a given contact, by default is 1SWITCH3={RATIONAL R_0=0.417767 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS4=300,321the atoms involved in each of the contacts you wish to calculateREFERENCE4=0.59083700A reference value for a given contact, by default is 0WEIGHT4=1.0A weight value for a given contact, by default is 1SWITCH4={RATIONAL R_0=0.495767 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS5=303,430the atoms involved in each of the contacts you wish to calculateREFERENCE5=0.56115800A reference value for a given contact, by default is 0WEIGHT5=1.0A weight value for a given contact, by default is 1SWITCH5={RATIONAL R_0=0.410505 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS6=321,453the atoms involved in each of the contacts you wish to calculateREFERENCE6=0.54547100A reference value for a given contact, by default is 0WEIGHT6=1.0A weight value for a given contact, by default is 1SWITCH6={RATIONAL R_0=0.427406 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS7=335,1537the atoms involved in each of the contacts you wish to calculateREFERENCE7=0.11502800A reference value for a given contact, by default is 0WEIGHT7=1.0A weight value for a given contact, by default is 1SWITCH7={RATIONAL R_0=0.303444 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS8=342,360the atoms involved in each of the contacts you wish to calculateREFERENCE8=0.43964400A reference value for a given contact, by default is 0WEIGHT8=1.0A weight value for a given contact, by default is 1SWITCH8={RATIONAL R_0=0.400436 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS9=390,402the atoms involved in each of the contacts you wish to calculateREFERENCE9=0.60130100A reference value for a given contact, by default is 0WEIGHT9=1.0A weight value for a given contact, by default is 1SWITCH9={RATIONAL R_0=0.379938 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS10=501,688the atoms involved in each of the contacts you wish to calculateREFERENCE10=0.67425700A reference value for a given contact, by default is 0WEIGHT10=1.0A weight value for a given contact, by default is 1SWITCH10={RATIONAL R_0=0.396603 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS11=520,628the atoms involved in each of the contacts you wish to calculateREFERENCE11=0.55506400A reference value for a given contact, by default is 0WEIGHT11=1.0A weight value for a given contact, by default is 1SWITCH11={RATIONAL R_0=0.457627 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS12=520,631the atoms involved in each of the contacts you wish to calculateREFERENCE12=0.66420100A reference value for a given contact, by default is 0WEIGHT12=1.0A weight value for a given contact, by default is 1SWITCH12={RATIONAL R_0=0.352932 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS13=523,628the atoms involved in each of the contacts you wish to calculateREFERENCE13=0.44918300A reference value for a given contact, by default is 0WEIGHT13=1.0A weight value for a given contact, by default is 1SWITCH13={RATIONAL R_0=0.400046 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS14=523,631the atoms involved in each of the contacts you wish to calculateREFERENCE14=0.57114500A reference value for a given contact, by default is 0WEIGHT14=1.0A weight value for a given contact, by default is 1SWITCH14={RATIONAL R_0=0.468683 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS15=553,580the atoms involved in each of the contacts you wish to calculateREFERENCE15=0.34916500A reference value for a given contact, by default is 0WEIGHT15=1.0A weight value for a given contact, by default is 1SWITCH15={RATIONAL R_0=0.338531 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS16=669,688the atoms involved in each of the contacts you wish to calculateREFERENCE16=0.59959800A reference value for a given contact, by default is 0WEIGHT16=1.0A weight value for a given contact, by default is 1SWITCH16={RATIONAL R_0=0.396082 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS17=686,1447the atoms involved in each of the contacts you wish to calculateREFERENCE17=0.65170700A reference value for a given contact, by default is 0WEIGHT17=1.0A weight value for a given contact, by default is 1SWITCH17={RATIONAL R_0=0.378484 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS18=704,1447the atoms involved in each of the contacts you wish to calculateREFERENCE18=0.70288300A reference value for a given contact, by default is 0WEIGHT18=1.0A weight value for a given contact, by default is 1SWITCH18={RATIONAL R_0=0.414262 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS19=765,789the atoms involved in each of the contacts you wish to calculateREFERENCE19=0.30873200A reference value for a given contact, by default is 0WEIGHT19=1.0A weight value for a given contact, by default is 1SWITCH19={RATIONAL R_0=0.396713 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS20=765,960the atoms involved in each of the contacts you wish to calculateREFERENCE20=0.26126100A reference value for a given contact, by default is 0WEIGHT20=1.0A weight value for a given contact, by default is 1SWITCH20={RATIONAL R_0=0.403373 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS21=789,833the atoms involved in each of the contacts you wish to calculateREFERENCE21=0.46052400A reference value for a given contact, by default is 0WEIGHT21=1.0A weight value for a given contact, by default is 1SWITCH21={RATIONAL R_0=0.420957 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS22=808,828the atoms involved in each of the contacts you wish to calculateREFERENCE22=0.63462700A reference value for a given contact, by default is 0WEIGHT22=1.0A weight value for a given contact, by default is 1SWITCH22={RATIONAL R_0=0.381194 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS23=823,1353the atoms involved in each of the contacts you wish to calculateREFERENCE23=0.33046200A reference value for a given contact, by default is 0WEIGHT23=1.0A weight value for a given contact, by default is 1SWITCH23={RATIONAL R_0=0.357360 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS24=828,899the atoms involved in each of the contacts you wish to calculateREFERENCE24=0.69353100A reference value for a given contact, by default is 0WEIGHT24=1.0A weight value for a given contact, by default is 1SWITCH24={RATIONAL R_0=0.487206 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS25=833,899the atoms involved in each of the contacts you wish to calculateREFERENCE25=0.55315500A reference value for a given contact, by default is 0WEIGHT25=1.0A weight value for a given contact, by default is 1SWITCH25={RATIONAL R_0=0.328143 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS26=836,909the atoms involved in each of the contacts you wish to calculateREFERENCE26=0.52571500A reference value for a given contact, by default is 0WEIGHT26=1.0A weight value for a given contact, by default is 1SWITCH26={RATIONAL R_0=0.407039 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS27=847,909the atoms involved in each of the contacts you wish to calculateREFERENCE27=0.39679500A reference value for a given contact, by default is 0WEIGHT27=1.0A weight value for a given contact, by default is 1SWITCH27={RATIONAL R_0=0.354367 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS28=858,899the atoms involved in each of the contacts you wish to calculateREFERENCE28=0.58596500A reference value for a given contact, by default is 0WEIGHT28=1.0A weight value for a given contact, by default is 1SWITCH28={RATIONAL R_0=0.341541 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS29=858,909the atoms involved in each of the contacts you wish to calculateREFERENCE29=0.69211400A reference value for a given contact, by default is 0WEIGHT29=1.0A weight value for a given contact, by default is 1SWITCH29={RATIONAL R_0=0.369335 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS30=872,923the atoms involved in each of the contacts you wish to calculateREFERENCE30=0.59677400A reference value for a given contact, by default is 0WEIGHT30=1.0A weight value for a given contact, by default is 1SWITCH30={RATIONAL R_0=0.358925 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS31=894,923the atoms involved in each of the contacts you wish to calculateREFERENCE31=0.62676600A reference value for a given contact, by default is 0WEIGHT31=1.0A weight value for a given contact, by default is 1SWITCH31={RATIONAL R_0=0.363402 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS32=955,998the atoms involved in each of the contacts you wish to calculateREFERENCE32=0.56216900A reference value for a given contact, by default is 0WEIGHT32=1.0A weight value for a given contact, by default is 1SWITCH32={RATIONAL R_0=0.393763 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS33=955,2548the atoms involved in each of the contacts you wish to calculateREFERENCE33=0.57588500A reference value for a given contact, by default is 0WEIGHT33=1.0A weight value for a given contact, by default is 1SWITCH33={RATIONAL R_0=0.439323 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS34=977,1025the atoms involved in each of the contacts you wish to calculateREFERENCE34=0.71001600A reference value for a given contact, by default is 0WEIGHT34=1.0A weight value for a given contact, by default is 1SWITCH34={RATIONAL R_0=0.407896 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS35=993,1035the atoms involved in each of the contacts you wish to calculateREFERENCE35=0.58644900A reference value for a given contact, by default is 0WEIGHT35=1.0A weight value for a given contact, by default is 1SWITCH35={RATIONAL R_0=0.343978 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS36=998,2552the atoms involved in each of the contacts you wish to calculateREFERENCE36=0.45099100A reference value for a given contact, by default is 0WEIGHT36=1.0A weight value for a given contact, by default is 1SWITCH36={RATIONAL R_0=0.466456 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS37=1005,2545the atoms involved in each of the contacts you wish to calculateREFERENCE37=0.34754000A reference value for a given contact, by default is 0WEIGHT37=1.0A weight value for a given contact, by default is 1SWITCH37={RATIONAL R_0=0.376968 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS38=1005,2552the atoms involved in each of the contacts you wish to calculateREFERENCE38=0.27047000A reference value for a given contact, by default is 0WEIGHT38=1.0A weight value for a given contact, by default is 1SWITCH38={RATIONAL R_0=0.447961 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS39=1010,2548the atoms involved in each of the contacts you wish to calculateREFERENCE39=0.47576900A reference value for a given contact, by default is 0WEIGHT39=1.0A weight value for a given contact, by default is 1SWITCH39={RATIONAL R_0=0.355462 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS40=1020,1056the atoms involved in each of the contacts you wish to calculateREFERENCE40=0.58992800A reference value for a given contact, by default is 0WEIGHT40=1.0A weight value for a given contact, by default is 1SWITCH40={RATIONAL R_0=0.382317 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS41=1020,1072the atoms involved in each of the contacts you wish to calculateREFERENCE41=0.63299000A reference value for a given contact, by default is 0WEIGHT41=1.0A weight value for a given contact, by default is 1SWITCH41={RATIONAL R_0=0.329894 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS42=1020,2530the atoms involved in each of the contacts you wish to calculateREFERENCE42=0.50565800A reference value for a given contact, by default is 0WEIGHT42=1.0A weight value for a given contact, by default is 1SWITCH42={RATIONAL R_0=0.431988 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS43=1056,2545the atoms involved in each of the contacts you wish to calculateREFERENCE43=0.43205500A reference value for a given contact, by default is 0WEIGHT43=1.0A weight value for a given contact, by default is 1SWITCH43={RATIONAL R_0=0.414041 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS44=1084,1121the atoms involved in each of the contacts you wish to calculateREFERENCE44=0.55700300A reference value for a given contact, by default is 0WEIGHT44=1.0A weight value for a given contact, by default is 1SWITCH44={RATIONAL R_0=0.444281 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS45=1084,1234the atoms involved in each of the contacts you wish to calculateREFERENCE45=0.69475900A reference value for a given contact, by default is 0WEIGHT45=1.0A weight value for a given contact, by default is 1SWITCH45={RATIONAL R_0=0.370740 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS46=1087,1234the atoms involved in each of the contacts you wish to calculateREFERENCE46=0.59800100A reference value for a given contact, by default is 0WEIGHT46=1.0A weight value for a given contact, by default is 1SWITCH46={RATIONAL R_0=0.402005 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS47=1094,1121the atoms involved in each of the contacts you wish to calculateREFERENCE47=0.27376800A reference value for a given contact, by default is 0WEIGHT47=1.0A weight value for a given contact, by default is 1SWITCH47={RATIONAL R_0=0.356612 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS48=1166,1926the atoms involved in each of the contacts you wish to calculateREFERENCE48=0.34661300A reference value for a given contact, by default is 0WEIGHT48=1.0A weight value for a given contact, by default is 1SWITCH48={RATIONAL R_0=0.443641 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS49=1166,1992the atoms involved in each of the contacts you wish to calculateREFERENCE49=0.67461400A reference value for a given contact, by default is 0WEIGHT49=1.0A weight value for a given contact, by default is 1SWITCH49={RATIONAL R_0=0.384799 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS50=1166,2458the atoms involved in each of the contacts you wish to calculateREFERENCE50=0.49599400A reference value for a given contact, by default is 0WEIGHT50=1.0A weight value for a given contact, by default is 1SWITCH50={RATIONAL R_0=0.481425 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS51=1178,1938the atoms involved in each of the contacts you wish to calculateREFERENCE51=0.60242800A reference value for a given contact, by default is 0WEIGHT51=1.0A weight value for a given contact, by default is 1SWITCH51={RATIONAL R_0=0.475853 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS52=1178,1992the atoms involved in each of the contacts you wish to calculateREFERENCE52=0.68124700A reference value for a given contact, by default is 0WEIGHT52=1.0A weight value for a given contact, by default is 1SWITCH52={RATIONAL R_0=0.444562 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS53=1199,2499the atoms involved in each of the contacts you wish to calculateREFERENCE53=0.57377400A reference value for a given contact, by default is 0WEIGHT53=1.0A weight value for a given contact, by default is 1SWITCH53={RATIONAL R_0=0.341659 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS54=1199,2504the atoms involved in each of the contacts you wish to calculateREFERENCE54=0.65773700A reference value for a given contact, by default is 0WEIGHT54=1.0A weight value for a given contact, by default is 1SWITCH54={RATIONAL R_0=0.394141 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS55=1205,2499the atoms involved in each of the contacts you wish to calculateREFERENCE55=0.31453000A reference value for a given contact, by default is 0WEIGHT55=1.0A weight value for a given contact, by default is 1SWITCH55={RATIONAL R_0=0.381290 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS56=1205,2502the atoms involved in each of the contacts you wish to calculateREFERENCE56=0.38214400A reference value for a given contact, by default is 0WEIGHT56=1.0A weight value for a given contact, by default is 1SWITCH56={RATIONAL R_0=0.472957 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS57=1229,1438the atoms involved in each of the contacts you wish to calculateREFERENCE57=0.41870800A reference value for a given contact, by default is 0WEIGHT57=1.0A weight value for a given contact, by default is 1SWITCH57={RATIONAL R_0=0.366150 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS58=1277,1398the atoms involved in each of the contacts you wish to calculateREFERENCE58=0.57925300A reference value for a given contact, by default is 0WEIGHT58=1.0A weight value for a given contact, by default is 1SWITCH58={RATIONAL R_0=0.469476 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS59=1326,1362the atoms involved in each of the contacts you wish to calculateREFERENCE59=0.55786300A reference value for a given contact, by default is 0WEIGHT59=1.0A weight value for a given contact, by default is 1SWITCH59={RATIONAL R_0=0.358366 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS60=1337,1365the atoms involved in each of the contacts you wish to calculateREFERENCE60=0.45327200A reference value for a given contact, by default is 0WEIGHT60=1.0A weight value for a given contact, by default is 1SWITCH60={RATIONAL R_0=0.405809 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS61=1486,2361the atoms involved in each of the contacts you wish to calculateREFERENCE61=0.52804800A reference value for a given contact, by default is 0WEIGHT61=1.0A weight value for a given contact, by default is 1SWITCH61={RATIONAL R_0=0.403744 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS62=1488,1541the atoms involved in each of the contacts you wish to calculateREFERENCE62=0.59971100A reference value for a given contact, by default is 0WEIGHT62=1.0A weight value for a given contact, by default is 1SWITCH62={RATIONAL R_0=0.488369 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS63=1488,2328the atoms involved in each of the contacts you wish to calculateREFERENCE63=0.55669900A reference value for a given contact, by default is 0WEIGHT63=1.0A weight value for a given contact, by default is 1SWITCH63={RATIONAL R_0=0.382373 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS64=1500,1541the atoms involved in each of the contacts you wish to calculateREFERENCE64=0.54221400A reference value for a given contact, by default is 0WEIGHT64=1.0A weight value for a given contact, by default is 1SWITCH64={RATIONAL R_0=0.451834 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS65=1534,1552the atoms involved in each of the contacts you wish to calculateREFERENCE65=0.63911300A reference value for a given contact, by default is 0WEIGHT65=1.0A weight value for a given contact, by default is 1SWITCH65={RATIONAL R_0=0.447065 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS66=1534,1607the atoms involved in each of the contacts you wish to calculateREFERENCE66=0.44957800A reference value for a given contact, by default is 0WEIGHT66=1.0A weight value for a given contact, by default is 1SWITCH66={RATIONAL R_0=0.423554 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS67=1576,2274the atoms involved in each of the contacts you wish to calculateREFERENCE67=0.52809000A reference value for a given contact, by default is 0WEIGHT67=1.0A weight value for a given contact, by default is 1SWITCH67={RATIONAL R_0=0.422674 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS68=1639,1700the atoms involved in each of the contacts you wish to calculateREFERENCE68=0.62796300A reference value for a given contact, by default is 0WEIGHT68=1.0A weight value for a given contact, by default is 1SWITCH68={RATIONAL R_0=0.322338 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS69=1717,1748the atoms involved in each of the contacts you wish to calculateREFERENCE69=0.28507700A reference value for a given contact, by default is 0WEIGHT69=1.0A weight value for a given contact, by default is 1SWITCH69={RATIONAL R_0=0.389682 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS70=1769,1823the atoms involved in each of the contacts you wish to calculateREFERENCE70=0.50090100A reference value for a given contact, by default is 0WEIGHT70=1.0A weight value for a given contact, by default is 1SWITCH70={RATIONAL R_0=0.396611 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS71=1772,1823the atoms involved in each of the contacts you wish to calculateREFERENCE71=0.57015700A reference value for a given contact, by default is 0WEIGHT71=1.0A weight value for a given contact, by default is 1SWITCH71={RATIONAL R_0=0.413330 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS72=2016,4207the atoms involved in each of the contacts you wish to calculateREFERENCE72=0.65918500A reference value for a given contact, by default is 0WEIGHT72=1.0A weight value for a given contact, by default is 1SWITCH72={RATIONAL R_0=0.427967 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS73=2051,2147the atoms involved in each of the contacts you wish to calculateREFERENCE73=0.47099600A reference value for a given contact, by default is 0WEIGHT73=1.0A weight value for a given contact, by default is 1SWITCH73={RATIONAL R_0=0.405328 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS74=2070,2161the atoms involved in each of the contacts you wish to calculateREFERENCE74=0.63705000A reference value for a given contact, by default is 0WEIGHT74=1.0A weight value for a given contact, by default is 1SWITCH74={RATIONAL R_0=0.448685 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS75=2070,3134the atoms involved in each of the contacts you wish to calculateREFERENCE75=0.39474800A reference value for a given contact, by default is 0WEIGHT75=1.0A weight value for a given contact, by default is 1SWITCH75={RATIONAL R_0=0.452931 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS76=2142,2608the atoms involved in each of the contacts you wish to calculateREFERENCE76=0.76165500A reference value for a given contact, by default is 0WEIGHT76=1.0A weight value for a given contact, by default is 1SWITCH76={RATIONAL R_0=0.470864 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS77=2142,2611the atoms involved in each of the contacts you wish to calculateREFERENCE77=0.60661700A reference value for a given contact, by default is 0WEIGHT77=1.0A weight value for a given contact, by default is 1SWITCH77={RATIONAL R_0=0.357660 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS78=2142,2632the atoms involved in each of the contacts you wish to calculateREFERENCE78=0.70467600A reference value for a given contact, by default is 0WEIGHT78=1.0A weight value for a given contact, by default is 1SWITCH78={RATIONAL R_0=0.349447 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS79=2142,2646the atoms involved in each of the contacts you wish to calculateREFERENCE79=0.59704400A reference value for a given contact, by default is 0WEIGHT79=1.0A weight value for a given contact, by default is 1SWITCH79={RATIONAL R_0=0.436783 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS80=2145,2608the atoms involved in each of the contacts you wish to calculateREFERENCE80=0.67617200A reference value for a given contact, by default is 0WEIGHT80=1.0A weight value for a given contact, by default is 1SWITCH80={RATIONAL R_0=0.354466 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS81=2145,2611the atoms involved in each of the contacts you wish to calculateREFERENCE81=0.52748200A reference value for a given contact, by default is 0WEIGHT81=1.0A weight value for a given contact, by default is 1SWITCH81={RATIONAL R_0=0.413292 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS82=2177,2576the atoms involved in each of the contacts you wish to calculateREFERENCE82=0.57678800A reference value for a given contact, by default is 0WEIGHT82=1.0A weight value for a given contact, by default is 1SWITCH82={RATIONAL R_0=0.470280 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS83=2177,2579the atoms involved in each of the contacts you wish to calculateREFERENCE83=0.53926200A reference value for a given contact, by default is 0WEIGHT83=1.0A weight value for a given contact, by default is 1SWITCH83={RATIONAL R_0=0.311995 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS84=2177,2608the atoms involved in each of the contacts you wish to calculateREFERENCE84=0.48758400A reference value for a given contact, by default is 0WEIGHT84=1.0A weight value for a given contact, by default is 1SWITCH84={RATIONAL R_0=0.323844 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS85=2180,2581the atoms involved in each of the contacts you wish to calculateREFERENCE85=0.46465700A reference value for a given contact, by default is 0WEIGHT85=1.0A weight value for a given contact, by default is 1SWITCH85={RATIONAL R_0=0.362097 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS86=2182,2235the atoms involved in each of the contacts you wish to calculateREFERENCE86=0.53658900A reference value for a given contact, by default is 0WEIGHT86=1.0A weight value for a given contact, by default is 1SWITCH86={RATIONAL R_0=0.425467 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS87=2194,2223the atoms involved in each of the contacts you wish to calculateREFERENCE87=0.53053300A reference value for a given contact, by default is 0WEIGHT87=1.0A weight value for a given contact, by default is 1SWITCH87={RATIONAL R_0=0.394232 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS88=2194,2557the atoms involved in each of the contacts you wish to calculateREFERENCE88=0.46474800A reference value for a given contact, by default is 0WEIGHT88=1.0A weight value for a given contact, by default is 1SWITCH88={RATIONAL R_0=0.408441 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS89=2194,2579the atoms involved in each of the contacts you wish to calculateREFERENCE89=0.53275300A reference value for a given contact, by default is 0WEIGHT89=1.0A weight value for a given contact, by default is 1SWITCH89={RATIONAL R_0=0.334043 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS90=2199,2576the atoms involved in each of the contacts you wish to calculateREFERENCE90=0.68105800A reference value for a given contact, by default is 0WEIGHT90=1.0A weight value for a given contact, by default is 1SWITCH90={RATIONAL R_0=0.441785 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS91=2223,2557the atoms involved in each of the contacts you wish to calculateREFERENCE91=0.46049700A reference value for a given contact, by default is 0WEIGHT91=1.0A weight value for a given contact, by default is 1SWITCH91={RATIONAL R_0=0.404746 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS92=2249,2924the atoms involved in each of the contacts you wish to calculateREFERENCE92=0.42927500A reference value for a given contact, by default is 0WEIGHT92=1.0A weight value for a given contact, by default is 1SWITCH92={RATIONAL R_0=0.488431 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS93=2310,2483the atoms involved in each of the contacts you wish to calculateREFERENCE93=0.51935000A reference value for a given contact, by default is 0WEIGHT93=1.0A weight value for a given contact, by default is 1SWITCH93={RATIONAL R_0=0.427221 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS94=2363,2430the atoms involved in each of the contacts you wish to calculateREFERENCE94=0.63571200A reference value for a given contact, by default is 0WEIGHT94=1.0A weight value for a given contact, by default is 1SWITCH94={RATIONAL R_0=0.482041 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS95=2480,2504the atoms involved in each of the contacts you wish to calculateREFERENCE95=0.57979100A reference value for a given contact, by default is 0WEIGHT95=1.0A weight value for a given contact, by default is 1SWITCH95={RATIONAL R_0=0.462693 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS96=2528,2581the atoms involved in each of the contacts you wish to calculateREFERENCE96=0.56862300A reference value for a given contact, by default is 0WEIGHT96=1.0A weight value for a given contact, by default is 1SWITCH96={RATIONAL R_0=0.366794 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS97=2530,2586the atoms involved in each of the contacts you wish to calculateREFERENCE97=0.39423200A reference value for a given contact, by default is 0WEIGHT97=1.0A weight value for a given contact, by default is 1SWITCH97={RATIONAL R_0=0.489667 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS98=2545,2581the atoms involved in each of the contacts you wish to calculateREFERENCE98=0.71715900A reference value for a given contact, by default is 0WEIGHT98=1.0A weight value for a given contact, by default is 1SWITCH98={RATIONAL R_0=0.365416 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS99=2545,2586the atoms involved in each of the contacts you wish to calculateREFERENCE99=0.37620500A reference value for a given contact, by default is 0WEIGHT99=1.0A weight value for a given contact, by default is 1SWITCH99={RATIONAL R_0=0.309047 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS100=2552,2586the atoms involved in each of the contacts you wish to calculateREFERENCE100=0.54304400A reference value for a given contact, by default is 0WEIGHT100=1.0A weight value for a given contact, by default is 1SWITCH100={RATIONAL R_0=0.453021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS101=2630,2730the atoms involved in each of the contacts you wish to calculateREFERENCE101=0.33662200A reference value for a given contact, by default is 0WEIGHT101=1.0A weight value for a given contact, by default is 1SWITCH101={RATIONAL R_0=0.321106 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS102=2630,2735the atoms involved in each of the contacts you wish to calculateREFERENCE102=0.52149800A reference value for a given contact, by default is 0WEIGHT102=1.0A weight value for a given contact, by default is 1SWITCH102={RATIONAL R_0=0.480521 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS103=2632,2693the atoms involved in each of the contacts you wish to calculateREFERENCE103=0.58939300A reference value for a given contact, by default is 0WEIGHT103=1.0A weight value for a given contact, by default is 1SWITCH103={RATIONAL R_0=0.453228 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS104=2649,2693the atoms involved in each of the contacts you wish to calculateREFERENCE104=0.64483400A reference value for a given contact, by default is 0WEIGHT104=1.0A weight value for a given contact, by default is 1SWITCH104={RATIONAL R_0=0.366777 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS105=2693,2730the atoms involved in each of the contacts you wish to calculateREFERENCE105=0.68211600A reference value for a given contact, by default is 0WEIGHT105=1.0A weight value for a given contact, by default is 1SWITCH105={RATIONAL R_0=0.453334 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS106=2715,3115the atoms involved in each of the contacts you wish to calculateREFERENCE106=0.54806600A reference value for a given contact, by default is 0WEIGHT106=1.0A weight value for a given contact, by default is 1SWITCH106={RATIONAL R_0=0.416571 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS107=2715,3120the atoms involved in each of the contacts you wish to calculateREFERENCE107=0.60283300A reference value for a given contact, by default is 0WEIGHT107=1.0A weight value for a given contact, by default is 1SWITCH107={RATIONAL R_0=0.343402 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS108=2735,3099the atoms involved in each of the contacts you wish to calculateREFERENCE108=0.58113600A reference value for a given contact, by default is 0WEIGHT108=1.0A weight value for a given contact, by default is 1SWITCH108={RATIONAL R_0=0.449846 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS109=2735,3115the atoms involved in each of the contacts you wish to calculateREFERENCE109=0.60281400A reference value for a given contact, by default is 0WEIGHT109=1.0A weight value for a given contact, by default is 1SWITCH109={RATIONAL R_0=0.342994 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS110=2751,3075the atoms involved in each of the contacts you wish to calculateREFERENCE110=0.76828200A reference value for a given contact, by default is 0WEIGHT110=1.0A weight value for a given contact, by default is 1SWITCH110={RATIONAL R_0=0.450921 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS111=2751,3099the atoms involved in each of the contacts you wish to calculateREFERENCE111=0.37445100A reference value for a given contact, by default is 0WEIGHT111=1.0A weight value for a given contact, by default is 1SWITCH111={RATIONAL R_0=0.337132 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS112=2751,3115the atoms involved in each of the contacts you wish to calculateREFERENCE112=0.54223900A reference value for a given contact, by default is 0WEIGHT112=1.0A weight value for a given contact, by default is 1SWITCH112={RATIONAL R_0=0.331551 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS113=2754,3075the atoms involved in each of the contacts you wish to calculateREFERENCE113=0.51639600A reference value for a given contact, by default is 0WEIGHT113=1.0A weight value for a given contact, by default is 1SWITCH113={RATIONAL R_0=0.358184 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS114=2773,2990the atoms involved in each of the contacts you wish to calculateREFERENCE114=0.41014700A reference value for a given contact, by default is 0WEIGHT114=1.0A weight value for a given contact, by default is 1SWITCH114={RATIONAL R_0=0.406828 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS115=2773,2996the atoms involved in each of the contacts you wish to calculateREFERENCE115=0.41966900A reference value for a given contact, by default is 0WEIGHT115=1.0A weight value for a given contact, by default is 1SWITCH115={RATIONAL R_0=0.450509 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS116=2773,3075the atoms involved in each of the contacts you wish to calculateREFERENCE116=0.50364500A reference value for a given contact, by default is 0WEIGHT116=1.0A weight value for a given contact, by default is 1SWITCH116={RATIONAL R_0=0.354244 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS117=2773,3094the atoms involved in each of the contacts you wish to calculateREFERENCE117=0.46889000A reference value for a given contact, by default is 0WEIGHT117=1.0A weight value for a given contact, by default is 1SWITCH117={RATIONAL R_0=0.438479 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS118=2773,3099the atoms involved in each of the contacts you wish to calculateREFERENCE118=0.65269100A reference value for a given contact, by default is 0WEIGHT118=1.0A weight value for a given contact, by default is 1SWITCH118={RATIONAL R_0=0.472598 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS119=2778,3075the atoms involved in each of the contacts you wish to calculateREFERENCE119=0.41973300A reference value for a given contact, by default is 0WEIGHT119=1.0A weight value for a given contact, by default is 1SWITCH119={RATIONAL R_0=0.381719 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS120=2796,2996the atoms involved in each of the contacts you wish to calculateREFERENCE120=0.31740000A reference value for a given contact, by default is 0WEIGHT120=1.0A weight value for a given contact, by default is 1SWITCH120={RATIONAL R_0=0.372290 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS121=2853,3557the atoms involved in each of the contacts you wish to calculateREFERENCE121=0.20900800A reference value for a given contact, by default is 0WEIGHT121=1.0A weight value for a given contact, by default is 1SWITCH121={RATIONAL R_0=0.357711 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS122=2859,2883the atoms involved in each of the contacts you wish to calculateREFERENCE122=0.62903600A reference value for a given contact, by default is 0WEIGHT122=1.0A weight value for a given contact, by default is 1SWITCH122={RATIONAL R_0=0.385806 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS123=2883,3468the atoms involved in each of the contacts you wish to calculateREFERENCE123=0.53539900A reference value for a given contact, by default is 0WEIGHT123=1.0A weight value for a given contact, by default is 1SWITCH123={RATIONAL R_0=0.401035 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS124=2900,3468the atoms involved in each of the contacts you wish to calculateREFERENCE124=0.33584300A reference value for a given contact, by default is 0WEIGHT124=1.0A weight value for a given contact, by default is 1SWITCH124={RATIONAL R_0=0.325486 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS125=2924,3226the atoms involved in each of the contacts you wish to calculateREFERENCE125=0.60653000A reference value for a given contact, by default is 0WEIGHT125=1.0A weight value for a given contact, by default is 1SWITCH125={RATIONAL R_0=0.457506 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS126=2946,3166the atoms involved in each of the contacts you wish to calculateREFERENCE126=0.53103000A reference value for a given contact, by default is 0WEIGHT126=1.0A weight value for a given contact, by default is 1SWITCH126={RATIONAL R_0=0.366913 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS127=2975,3094the atoms involved in each of the contacts you wish to calculateREFERENCE127=0.75463300A reference value for a given contact, by default is 0WEIGHT127=1.0A weight value for a given contact, by default is 1SWITCH127={RATIONAL R_0=0.360315 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS128=2985,3080the atoms involved in each of the contacts you wish to calculateREFERENCE128=0.49330900A reference value for a given contact, by default is 0WEIGHT128=1.0A weight value for a given contact, by default is 1SWITCH128={RATIONAL R_0=0.397998 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS129=2985,3094the atoms involved in each of the contacts you wish to calculateREFERENCE129=0.65452100A reference value for a given contact, by default is 0WEIGHT129=1.0A weight value for a given contact, by default is 1SWITCH129={RATIONAL R_0=0.360357 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS130=2988,3054the atoms involved in each of the contacts you wish to calculateREFERENCE130=0.54951500A reference value for a given contact, by default is 0WEIGHT130=1.0A weight value for a given contact, by default is 1SWITCH130={RATIONAL R_0=0.394738 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS131=2996,3054the atoms involved in each of the contacts you wish to calculateREFERENCE131=0.65547400A reference value for a given contact, by default is 0WEIGHT131=1.0A weight value for a given contact, by default is 1SWITCH131={RATIONAL R_0=0.358914 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS132=3039,3080the atoms involved in each of the contacts you wish to calculateREFERENCE132=0.45920700A reference value for a given contact, by default is 0WEIGHT132=1.0A weight value for a given contact, by default is 1SWITCH132={RATIONAL R_0=0.402177 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS133=3129,3179the atoms involved in each of the contacts you wish to calculateREFERENCE133=0.37536600A reference value for a given contact, by default is 0WEIGHT133=1.0A weight value for a given contact, by default is 1SWITCH133={RATIONAL R_0=0.412220 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS134=3149,3191the atoms involved in each of the contacts you wish to calculateREFERENCE134=0.50649700A reference value for a given contact, by default is 0WEIGHT134=1.0A weight value for a given contact, by default is 1SWITCH134={RATIONAL R_0=0.405713 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS135=3163,3207the atoms involved in each of the contacts you wish to calculateREFERENCE135=0.39046100A reference value for a given contact, by default is 0WEIGHT135=1.0A weight value for a given contact, by default is 1SWITCH135={RATIONAL R_0=0.418350 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS136=3205,4031the atoms involved in each of the contacts you wish to calculateREFERENCE136=0.51653900A reference value for a given contact, by default is 0WEIGHT136=1.0A weight value for a given contact, by default is 1SWITCH136={RATIONAL R_0=0.462439 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS137=3261,3974the atoms involved in each of the contacts you wish to calculateREFERENCE137=0.66558600A reference value for a given contact, by default is 0WEIGHT137=1.0A weight value for a given contact, by default is 1SWITCH137={RATIONAL R_0=0.483739 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS138=3281,3340the atoms involved in each of the contacts you wish to calculateREFERENCE138=0.55642400A reference value for a given contact, by default is 0WEIGHT138=1.0A weight value for a given contact, by default is 1SWITCH138={RATIONAL R_0=0.339756 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS139=3335,3374the atoms involved in each of the contacts you wish to calculateREFERENCE139=0.69716700A reference value for a given contact, by default is 0WEIGHT139=1.0A weight value for a given contact, by default is 1SWITCH139={RATIONAL R_0=0.389533 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS140=3374,3847the atoms involved in each of the contacts you wish to calculateREFERENCE140=0.67109500A reference value for a given contact, by default is 0WEIGHT140=1.0A weight value for a given contact, by default is 1SWITCH140={RATIONAL R_0=0.451746 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS141=3460,3500the atoms involved in each of the contacts you wish to calculateREFERENCE141=0.53777200A reference value for a given contact, by default is 0WEIGHT141=1.0A weight value for a given contact, by default is 1SWITCH141={RATIONAL R_0=0.343585 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS142=3474,3500the atoms involved in each of the contacts you wish to calculateREFERENCE142=0.32006000A reference value for a given contact, by default is 0WEIGHT142=1.0A weight value for a given contact, by default is 1SWITCH142={RATIONAL R_0=0.374488 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS143=3495,3519the atoms involved in each of the contacts you wish to calculateREFERENCE143=0.59154000A reference value for a given contact, by default is 0WEIGHT143=1.0A weight value for a given contact, by default is 1SWITCH143={RATIONAL R_0=0.358438 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS144=3495,3533the atoms involved in each of the contacts you wish to calculateREFERENCE144=0.64654500A reference value for a given contact, by default is 0WEIGHT144=1.0A weight value for a given contact, by default is 1SWITCH144={RATIONAL R_0=0.389290 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS145=3583,3618the atoms involved in each of the contacts you wish to calculateREFERENCE145=0.69184600A reference value for a given contact, by default is 0WEIGHT145=1.0A weight value for a given contact, by default is 1SWITCH145={RATIONAL R_0=0.363193 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS146=3602,3629the atoms involved in each of the contacts you wish to calculateREFERENCE146=0.58186100A reference value for a given contact, by default is 0WEIGHT146=1.0A weight value for a given contact, by default is 1SWITCH146={RATIONAL R_0=0.333392 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS147=3682,3711the atoms involved in each of the contacts you wish to calculateREFERENCE147=0.58041000A reference value for a given contact, by default is 0WEIGHT147=1.0A weight value for a given contact, by default is 1SWITCH147={RATIONAL R_0=0.401429 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS148=3783,3919the atoms involved in each of the contacts you wish to calculateREFERENCE148=0.38987100A reference value for a given contact, by default is 0WEIGHT148=1.0A weight value for a given contact, by default is 1SWITCH148={RATIONAL R_0=0.435148 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS149=3823,3853the atoms involved in each of the contacts you wish to calculateREFERENCE149=0.57036500A reference value for a given contact, by default is 0WEIGHT149=1.0A weight value for a given contact, by default is 1SWITCH149={RATIONAL R_0=0.455707 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS150=3886,3940the atoms involved in each of the contacts you wish to calculateREFERENCE150=0.40685700A reference value for a given contact, by default is 0WEIGHT150=1.0A weight value for a given contact, by default is 1SWITCH150={RATIONAL R_0=0.345265 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS151=3988,4042the atoms involved in each of the contacts you wish to calculateREFERENCE151=0.68388300A reference value for a given contact, by default is 0WEIGHT151=1.0A weight value for a given contact, by default is 1SWITCH151={RATIONAL R_0=0.385832 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS152=4037,4078the atoms involved in each of the contacts you wish to calculateREFERENCE152=0.65000500A reference value for a given contact, by default is 0WEIGHT152=1.0A weight value for a given contact, by default is 1SWITCH152={RATIONAL R_0=0.462063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS153=4066,4147the atoms involved in each of the contacts you wish to calculateREFERENCE153=0.65737800A reference value for a given contact, by default is 0WEIGHT153=1.0A weight value for a given contact, by default is 1SWITCH153={RATIONAL R_0=0.427669 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS154=4078,4147the atoms involved in each of the contacts you wish to calculateREFERENCE154=0.63200800A reference value for a given contact, by default is 0WEIGHT154=1.0A weight value for a given contact, by default is 1SWITCH154={RATIONAL R_0=0.445476 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS155=4109,4147the atoms involved in each of the contacts you wish to calculateREFERENCE155=0.53045100A reference value for a given contact, by default is 0WEIGHT155=1.0A weight value for a given contact, by default is 1SWITCH155={RATIONAL R_0=0.314279 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS156=4122,4166the atoms involved in each of the contacts you wish to calculateREFERENCE156=0.21252000A reference value for a given contact, by default is 0WEIGHT156=1.0A weight value for a given contact, by default is 1SWITCH156={RATIONAL R_0=0.339538 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS157=4205,4266the atoms involved in each of the contacts you wish to calculateREFERENCE157=0.56491700A reference value for a given contact, by default is 0WEIGHT157=1.0A weight value for a given contact, by default is 1SWITCH157={RATIONAL R_0=0.414424 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS158=1017,745the atoms involved in each of the contacts you wish to calculateREFERENCE158=0.52927100A reference value for a given contact, by default is 0WEIGHT158=1.0A weight value for a given contact, by default is 1SWITCH158={RATIONAL R_0=0.312898 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS159=1018,745the atoms involved in each of the contacts you wish to calculateREFERENCE159=0.60003300A reference value for a given contact, by default is 0WEIGHT159=1.0A weight value for a given contact, by default is 1SWITCH159={RATIONAL R_0=0.273295 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS160=1018,739the atoms involved in each of the contacts you wish to calculateREFERENCE160=0.51478400A reference value for a given contact, by default is 0WEIGHT160=1.0A weight value for a given contact, by default is 1SWITCH160={RATIONAL R_0=0.339820 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS161=200,499the atoms involved in each of the contacts you wish to calculateREFERENCE161=0.50140600A reference value for a given contact, by default is 0WEIGHT161=1.0A weight value for a given contact, by default is 1SWITCH161={RATIONAL R_0=0.392455 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS162=242,432the atoms involved in each of the contacts you wish to calculateREFERENCE162=0.30622400A reference value for a given contact, by default is 0WEIGHT162=1.0A weight value for a given contact, by default is 1SWITCH162={RATIONAL R_0=0.403715 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS163=300,427the atoms involved in each of the contacts you wish to calculateREFERENCE163=0.34781600A reference value for a given contact, by default is 0WEIGHT163=1.0A weight value for a given contact, by default is 1SWITCH163={RATIONAL R_0=0.441355 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS164=342,397the atoms involved in each of the contacts you wish to calculateREFERENCE164=0.08644600A reference value for a given contact, by default is 0WEIGHT164=1.0A weight value for a given contact, by default is 1SWITCH164={RATIONAL R_0=0.461859 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS165=342,400the atoms involved in each of the contacts you wish to calculateREFERENCE165=0.11879600A reference value for a given contact, by default is 0WEIGHT165=1.0A weight value for a given contact, by default is 1SWITCH165={RATIONAL R_0=0.339531 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS166=342,416the atoms involved in each of the contacts you wish to calculateREFERENCE166=0.13659300A reference value for a given contact, by default is 0WEIGHT166=1.0A weight value for a given contact, by default is 1SWITCH166={RATIONAL R_0=0.401515 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS167=342,427the atoms involved in each of the contacts you wish to calculateREFERENCE167=0.36569000A reference value for a given contact, by default is 0WEIGHT167=1.0A weight value for a given contact, by default is 1SWITCH167={RATIONAL R_0=0.364250 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS168=345,397the atoms involved in each of the contacts you wish to calculateREFERENCE168=0.02468100A reference value for a given contact, by default is 0WEIGHT168=1.0A weight value for a given contact, by default is 1SWITCH168={RATIONAL R_0=0.337895 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS169=345,400the atoms involved in each of the contacts you wish to calculateREFERENCE169=0.15706700A reference value for a given contact, by default is 0WEIGHT169=1.0A weight value for a given contact, by default is 1SWITCH169={RATIONAL R_0=0.409988 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS170=360,373the atoms involved in each of the contacts you wish to calculateREFERENCE170=0.34036300A reference value for a given contact, by default is 0WEIGHT170=1.0A weight value for a given contact, by default is 1SWITCH170={RATIONAL R_0=0.415987 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS171=360,397the atoms involved in each of the contacts you wish to calculateREFERENCE171=0.02400100A reference value for a given contact, by default is 0WEIGHT171=1.0A weight value for a given contact, by default is 1SWITCH171={RATIONAL R_0=0.321290 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS172=365,2800the atoms involved in each of the contacts you wish to calculateREFERENCE172=0.00018800A reference value for a given contact, by default is 0WEIGHT172=1.0A weight value for a given contact, by default is 1SWITCH172={RATIONAL R_0=0.351275 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS173=365,2803the atoms involved in each of the contacts you wish to calculateREFERENCE173=0.00038600A reference value for a given contact, by default is 0WEIGHT173=1.0A weight value for a given contact, by default is 1SWITCH173={RATIONAL R_0=0.422516 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS174=390,765the atoms involved in each of the contacts you wish to calculateREFERENCE174=0.06157300A reference value for a given contact, by default is 0WEIGHT174=1.0A weight value for a given contact, by default is 1SWITCH174={RATIONAL R_0=0.452546 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS175=390,768the atoms involved in each of the contacts you wish to calculateREFERENCE175=0.02816100A reference value for a given contact, by default is 0WEIGHT175=1.0A weight value for a given contact, by default is 1SWITCH175={RATIONAL R_0=0.332218 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS176=393,765the atoms involved in each of the contacts you wish to calculateREFERENCE176=0.06666900A reference value for a given contact, by default is 0WEIGHT176=1.0A weight value for a given contact, by default is 1SWITCH176={RATIONAL R_0=0.316699 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS177=393,768the atoms involved in each of the contacts you wish to calculateREFERENCE177=0.26796800A reference value for a given contact, by default is 0WEIGHT177=1.0A weight value for a given contact, by default is 1SWITCH177={RATIONAL R_0=0.398453 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS178=411,755the atoms involved in each of the contacts you wish to calculateREFERENCE178=0.28795800A reference value for a given contact, by default is 0WEIGHT178=1.0A weight value for a given contact, by default is 1SWITCH178={RATIONAL R_0=0.407039 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS179=411,765the atoms involved in each of the contacts you wish to calculateREFERENCE179=0.04069300A reference value for a given contact, by default is 0WEIGHT179=1.0A weight value for a given contact, by default is 1SWITCH179={RATIONAL R_0=0.327338 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS180=414,731the atoms involved in each of the contacts you wish to calculateREFERENCE180=0.40245900A reference value for a given contact, by default is 0WEIGHT180=1.0A weight value for a given contact, by default is 1SWITCH180={RATIONAL R_0=0.447604 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS181=448,714the atoms involved in each of the contacts you wish to calculateREFERENCE181=0.44104100A reference value for a given contact, by default is 0WEIGHT181=1.0A weight value for a given contact, by default is 1SWITCH181={RATIONAL R_0=0.413132 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS182=520,633the atoms involved in each of the contacts you wish to calculateREFERENCE182=0.57062400A reference value for a given contact, by default is 0WEIGHT182=1.0A weight value for a given contact, by default is 1SWITCH182={RATIONAL R_0=0.351410 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS183=547,590the atoms involved in each of the contacts you wish to calculateREFERENCE183=0.07615900A reference value for a given contact, by default is 0WEIGHT183=1.0A weight value for a given contact, by default is 1SWITCH183={RATIONAL R_0=0.340570 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS184=580,628the atoms involved in each of the contacts you wish to calculateREFERENCE184=0.32920600A reference value for a given contact, by default is 0WEIGHT184=1.0A weight value for a given contact, by default is 1SWITCH184={RATIONAL R_0=0.389443 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS185=590,628the atoms involved in each of the contacts you wish to calculateREFERENCE185=0.43014900A reference value for a given contact, by default is 0WEIGHT185=1.0A weight value for a given contact, by default is 1SWITCH185={RATIONAL R_0=0.408110 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS186=683,1447the atoms involved in each of the contacts you wish to calculateREFERENCE186=0.50694800A reference value for a given contact, by default is 0WEIGHT186=1.0A weight value for a given contact, by default is 1SWITCH186={RATIONAL R_0=0.461297 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS187=683,1450the atoms involved in each of the contacts you wish to calculateREFERENCE187=0.46557200A reference value for a given contact, by default is 0WEIGHT187=1.0A weight value for a given contact, by default is 1SWITCH187={RATIONAL R_0=0.393216 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS188=688,1447the atoms involved in each of the contacts you wish to calculateREFERENCE188=0.34205100A reference value for a given contact, by default is 0WEIGHT188=1.0A weight value for a given contact, by default is 1SWITCH188={RATIONAL R_0=0.324318 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS189=753,1381the atoms involved in each of the contacts you wish to calculateREFERENCE189=0.35944700A reference value for a given contact, by default is 0WEIGHT189=1.0A weight value for a given contact, by default is 1SWITCH189={RATIONAL R_0=0.422031 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS190=770,1378the atoms involved in each of the contacts you wish to calculateREFERENCE190=0.08984000A reference value for a given contact, by default is 0WEIGHT190=1.0A weight value for a given contact, by default is 1SWITCH190={RATIONAL R_0=0.379983 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS191=784,1378the atoms involved in each of the contacts you wish to calculateREFERENCE191=0.07504000A reference value for a given contact, by default is 0WEIGHT191=1.0A weight value for a given contact, by default is 1SWITCH191={RATIONAL R_0=0.430215 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS192=808,847the atoms involved in each of the contacts you wish to calculateREFERENCE192=0.07440800A reference value for a given contact, by default is 0WEIGHT192=1.0A weight value for a given contact, by default is 1SWITCH192={RATIONAL R_0=0.493034 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS193=811,1348the atoms involved in each of the contacts you wish to calculateREFERENCE193=0.03482400A reference value for a given contact, by default is 0WEIGHT193=1.0A weight value for a given contact, by default is 1SWITCH193={RATIONAL R_0=0.339984 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS194=847,2630the atoms involved in each of the contacts you wish to calculateREFERENCE194=0.00030200A reference value for a given contact, by default is 0WEIGHT194=1.0A weight value for a given contact, by default is 1SWITCH194={RATIONAL R_0=0.367704 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS195=847,2646the atoms involved in each of the contacts you wish to calculateREFERENCE195=0.00022400A reference value for a given contact, by default is 0WEIGHT195=1.0A weight value for a given contact, by default is 1SWITCH195={RATIONAL R_0=0.344968 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS196=850,2646the atoms involved in each of the contacts you wish to calculateREFERENCE196=0.00030900A reference value for a given contact, by default is 0WEIGHT196=1.0A weight value for a given contact, by default is 1SWITCH196={RATIONAL R_0=0.370228 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS197=852,894the atoms involved in each of the contacts you wish to calculateREFERENCE197=0.10720000A reference value for a given contact, by default is 0WEIGHT197=1.0A weight value for a given contact, by default is 1SWITCH197={RATIONAL R_0=0.401232 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS198=858,894the atoms involved in each of the contacts you wish to calculateREFERENCE198=0.40451100A reference value for a given contact, by default is 0WEIGHT198=1.0A weight value for a given contact, by default is 1SWITCH198={RATIONAL R_0=0.395511 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS199=877,945the atoms involved in each of the contacts you wish to calculateREFERENCE199=0.14569100A reference value for a given contact, by default is 0WEIGHT199=1.0A weight value for a given contact, by default is 1SWITCH199={RATIONAL R_0=0.387671 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS200=904,921the atoms involved in each of the contacts you wish to calculateREFERENCE200=0.36306600A reference value for a given contact, by default is 0WEIGHT200=1.0A weight value for a given contact, by default is 1SWITCH200={RATIONAL R_0=0.384922 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS201=909,1337the atoms involved in each of the contacts you wish to calculateREFERENCE201=0.02131300A reference value for a given contact, by default is 0WEIGHT201=1.0A weight value for a given contact, by default is 1SWITCH201={RATIONAL R_0=0.369770 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS202=918,960the atoms involved in each of the contacts you wish to calculateREFERENCE202=0.45248000A reference value for a given contact, by default is 0WEIGHT202=1.0A weight value for a given contact, by default is 1SWITCH202={RATIONAL R_0=0.393239 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS203=918,979the atoms involved in each of the contacts you wish to calculateREFERENCE203=0.56556100A reference value for a given contact, by default is 0WEIGHT203=1.0A weight value for a given contact, by default is 1SWITCH203={RATIONAL R_0=0.389125 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS204=996,1035the atoms involved in each of the contacts you wish to calculateREFERENCE204=0.56400400A reference value for a given contact, by default is 0WEIGHT204=1.0A weight value for a given contact, by default is 1SWITCH204={RATIONAL R_0=0.392605 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS205=1005,1035the atoms involved in each of the contacts you wish to calculateREFERENCE205=0.39239900A reference value for a given contact, by default is 0WEIGHT205=1.0A weight value for a given contact, by default is 1SWITCH205={RATIONAL R_0=0.294511 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS206=1033,1089the atoms involved in each of the contacts you wish to calculateREFERENCE206=0.40636200A reference value for a given contact, by default is 0WEIGHT206=1.0A weight value for a given contact, by default is 1SWITCH206={RATIONAL R_0=0.398811 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS207=1110,1210the atoms involved in each of the contacts you wish to calculateREFERENCE207=0.12385000A reference value for a given contact, by default is 0WEIGHT207=1.0A weight value for a given contact, by default is 1SWITCH207={RATIONAL R_0=0.391496 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS208=1121,1147the atoms involved in each of the contacts you wish to calculateREFERENCE208=0.29513400A reference value for a given contact, by default is 0WEIGHT208=1.0A weight value for a given contact, by default is 1SWITCH208={RATIONAL R_0=0.432135 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS209=1121,1194the atoms involved in each of the contacts you wish to calculateREFERENCE209=0.29428600A reference value for a given contact, by default is 0WEIGHT209=1.0A weight value for a given contact, by default is 1SWITCH209={RATIONAL R_0=0.497544 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS210=1161,2458the atoms involved in each of the contacts you wish to calculateREFERENCE210=0.42699900A reference value for a given contact, by default is 0WEIGHT210=1.0A weight value for a given contact, by default is 1SWITCH210={RATIONAL R_0=0.493343 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS211=1199,2502the atoms involved in each of the contacts you wish to calculateREFERENCE211=0.64412600A reference value for a given contact, by default is 0WEIGHT211=1.0A weight value for a given contact, by default is 1SWITCH211={RATIONAL R_0=0.420819 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS212=1229,1433the atoms involved in each of the contacts you wish to calculateREFERENCE212=0.49468400A reference value for a given contact, by default is 0WEIGHT212=1.0A weight value for a given contact, by default is 1SWITCH212={RATIONAL R_0=0.475544 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS213=1234,1274the atoms involved in each of the contacts you wish to calculateREFERENCE213=0.24470100A reference value for a given contact, by default is 0WEIGHT213=1.0A weight value for a given contact, by default is 1SWITCH213={RATIONAL R_0=0.398424 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS214=1304,1362the atoms involved in each of the contacts you wish to calculateREFERENCE214=0.47810600A reference value for a given contact, by default is 0WEIGHT214=1.0A weight value for a given contact, by default is 1SWITCH214={RATIONAL R_0=0.415449 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS215=1307,1362the atoms involved in each of the contacts you wish to calculateREFERENCE215=0.17903400A reference value for a given contact, by default is 0WEIGHT215=1.0A weight value for a given contact, by default is 1SWITCH215={RATIONAL R_0=0.358007 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS216=1307,1365the atoms involved in each of the contacts you wish to calculateREFERENCE216=0.46526400A reference value for a given contact, by default is 0WEIGHT216=1.0A weight value for a given contact, by default is 1SWITCH216={RATIONAL R_0=0.472557 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS217=1488,2361the atoms involved in each of the contacts you wish to calculateREFERENCE217=0.55335600A reference value for a given contact, by default is 0WEIGHT217=1.0A weight value for a given contact, by default is 1SWITCH217={RATIONAL R_0=0.397081 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS218=1519,2347the atoms involved in each of the contacts you wish to calculateREFERENCE218=0.60192600A reference value for a given contact, by default is 0WEIGHT218=1.0A weight value for a given contact, by default is 1SWITCH218={RATIONAL R_0=0.411915 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS219=1541,2347the atoms involved in each of the contacts you wish to calculateREFERENCE219=0.65976000A reference value for a given contact, by default is 0WEIGHT219=1.0A weight value for a given contact, by default is 1SWITCH219={RATIONAL R_0=0.391293 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS220=1576,2264the atoms involved in each of the contacts you wish to calculateREFERENCE220=0.53369800A reference value for a given contact, by default is 0WEIGHT220=1.0A weight value for a given contact, by default is 1SWITCH220={RATIONAL R_0=0.401100 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS221=1576,2269the atoms involved in each of the contacts you wish to calculateREFERENCE221=0.60055400A reference value for a given contact, by default is 0WEIGHT221=1.0A weight value for a given contact, by default is 1SWITCH221={RATIONAL R_0=0.380728 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS222=1605,1668the atoms involved in each of the contacts you wish to calculateREFERENCE222=0.40062600A reference value for a given contact, by default is 0WEIGHT222=1.0A weight value for a given contact, by default is 1SWITCH222={RATIONAL R_0=0.404679 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS223=1623,1668the atoms involved in each of the contacts you wish to calculateREFERENCE223=0.49321100A reference value for a given contact, by default is 0WEIGHT223=1.0A weight value for a given contact, by default is 1SWITCH223={RATIONAL R_0=0.378900 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS224=1639,1698the atoms involved in each of the contacts you wish to calculateREFERENCE224=0.68701100A reference value for a given contact, by default is 0WEIGHT224=1.0A weight value for a given contact, by default is 1SWITCH224={RATIONAL R_0=0.342535 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS225=1642,3420the atoms involved in each of the contacts you wish to calculateREFERENCE225=0.61531500A reference value for a given contact, by default is 0WEIGHT225=1.0A weight value for a given contact, by default is 1SWITCH225={RATIONAL R_0=0.431326 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS226=1695,1720the atoms involved in each of the contacts you wish to calculateREFERENCE226=0.55685700A reference value for a given contact, by default is 0WEIGHT226=1.0A weight value for a given contact, by default is 1SWITCH226={RATIONAL R_0=0.412401 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS227=1695,1734the atoms involved in each of the contacts you wish to calculateREFERENCE227=0.48694000A reference value for a given contact, by default is 0WEIGHT227=1.0A weight value for a given contact, by default is 1SWITCH227={RATIONAL R_0=0.371065 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS228=1748,1802the atoms involved in each of the contacts you wish to calculateREFERENCE228=0.31324200A reference value for a given contact, by default is 0WEIGHT228=1.0A weight value for a given contact, by default is 1SWITCH228={RATIONAL R_0=0.412821 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS229=1800,1861the atoms involved in each of the contacts you wish to calculateREFERENCE229=0.42514800A reference value for a given contact, by default is 0WEIGHT229=1.0A weight value for a given contact, by default is 1SWITCH229={RATIONAL R_0=0.419243 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS230=1818,1875the atoms involved in each of the contacts you wish to calculateREFERENCE230=0.52130900A reference value for a given contact, by default is 0WEIGHT230=1.0A weight value for a given contact, by default is 1SWITCH230={RATIONAL R_0=0.361354 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS231=1823,3369the atoms involved in each of the contacts you wish to calculateREFERENCE231=0.31954800A reference value for a given contact, by default is 0WEIGHT231=1.0A weight value for a given contact, by default is 1SWITCH231={RATIONAL R_0=0.431700 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS232=1840,1899the atoms involved in each of the contacts you wish to calculateREFERENCE232=0.60424300A reference value for a given contact, by default is 0WEIGHT232=1.0A weight value for a given contact, by default is 1SWITCH232={RATIONAL R_0=0.396991 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS233=1967,4207the atoms involved in each of the contacts you wish to calculateREFERENCE233=0.59984300A reference value for a given contact, by default is 0WEIGHT233=1.0A weight value for a given contact, by default is 1SWITCH233={RATIONAL R_0=0.446513 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS234=1967,4222the atoms involved in each of the contacts you wish to calculateREFERENCE234=0.55950500A reference value for a given contact, by default is 0WEIGHT234=1.0A weight value for a given contact, by default is 1SWITCH234={RATIONAL R_0=0.456926 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS235=2018,4207the atoms involved in each of the contacts you wish to calculateREFERENCE235=0.50850300A reference value for a given contact, by default is 0WEIGHT235=1.0A weight value for a given contact, by default is 1SWITCH235={RATIONAL R_0=0.397327 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS236=2048,2087the atoms involved in each of the contacts you wish to calculateREFERENCE236=0.81465400A reference value for a given contact, by default is 0WEIGHT236=1.0A weight value for a given contact, by default is 1SWITCH236={RATIONAL R_0=0.410743 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS237=2053,3134the atoms involved in each of the contacts you wish to calculateREFERENCE237=0.09939400A reference value for a given contact, by default is 0WEIGHT237=1.0A weight value for a given contact, by default is 1SWITCH237={RATIONAL R_0=0.476496 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS238=2067,2099the atoms involved in each of the contacts you wish to calculateREFERENCE238=0.81751800A reference value for a given contact, by default is 0WEIGHT238=1.0A weight value for a given contact, by default is 1SWITCH238={RATIONAL R_0=0.427766 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS239=2067,2147the atoms involved in each of the contacts you wish to calculateREFERENCE239=0.71902400A reference value for a given contact, by default is 0WEIGHT239=1.0A weight value for a given contact, by default is 1SWITCH239={RATIONAL R_0=0.417219 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS240=2072,4207the atoms involved in each of the contacts you wish to calculateREFERENCE240=0.44924700A reference value for a given contact, by default is 0WEIGHT240=1.0A weight value for a given contact, by default is 1SWITCH240={RATIONAL R_0=0.440093 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS241=2161,3134the atoms involved in each of the contacts you wish to calculateREFERENCE241=0.11397100A reference value for a given contact, by default is 0WEIGHT241=1.0A weight value for a given contact, by default is 1SWITCH241={RATIONAL R_0=0.345591 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS242=2180,2530the atoms involved in each of the contacts you wish to calculateREFERENCE242=0.11597500A reference value for a given contact, by default is 0WEIGHT242=1.0A weight value for a given contact, by default is 1SWITCH242={RATIONAL R_0=0.402950 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS243=2194,2525the atoms involved in each of the contacts you wish to calculateREFERENCE243=0.39754800A reference value for a given contact, by default is 0WEIGHT243=1.0A weight value for a given contact, by default is 1SWITCH243={RATIONAL R_0=0.456296 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS244=2194,2528the atoms involved in each of the contacts you wish to calculateREFERENCE244=0.23036700A reference value for a given contact, by default is 0WEIGHT244=1.0A weight value for a given contact, by default is 1SWITCH244={RATIONAL R_0=0.406951 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS245=2199,2581the atoms involved in each of the contacts you wish to calculateREFERENCE245=0.14574700A reference value for a given contact, by default is 0WEIGHT245=1.0A weight value for a given contact, by default is 1SWITCH245={RATIONAL R_0=0.379160 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS246=2218,2581the atoms involved in each of the contacts you wish to calculateREFERENCE246=0.14791700A reference value for a given contact, by default is 0WEIGHT246=1.0A weight value for a given contact, by default is 1SWITCH246={RATIONAL R_0=0.496511 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS247=2230,2298the atoms involved in each of the contacts you wish to calculateREFERENCE247=0.36771900A reference value for a given contact, by default is 0WEIGHT247=1.0A weight value for a given contact, by default is 1SWITCH247={RATIONAL R_0=0.369200 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS248=2264,3340the atoms involved in each of the contacts you wish to calculateREFERENCE248=0.26547000A reference value for a given contact, by default is 0WEIGHT248=1.0A weight value for a given contact, by default is 1SWITCH248={RATIONAL R_0=0.363816 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS249=2525,2557the atoms involved in each of the contacts you wish to calculateREFERENCE249=0.06972200A reference value for a given contact, by default is 0WEIGHT249=1.0A weight value for a given contact, by default is 1SWITCH249={RATIONAL R_0=0.313231 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS250=2552,2591the atoms involved in each of the contacts you wish to calculateREFERENCE250=0.03071200A reference value for a given contact, by default is 0WEIGHT250=1.0A weight value for a given contact, by default is 1SWITCH250={RATIONAL R_0=0.325301 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS251=2576,2613the atoms involved in each of the contacts you wish to calculateREFERENCE251=0.01961100A reference value for a given contact, by default is 0WEIGHT251=1.0A weight value for a given contact, by default is 1SWITCH251={RATIONAL R_0=0.353822 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS252=2581,2658the atoms involved in each of the contacts you wish to calculateREFERENCE252=0.00412600A reference value for a given contact, by default is 0WEIGHT252=1.0A weight value for a given contact, by default is 1SWITCH252={RATIONAL R_0=0.443921 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS253=2586,2632the atoms involved in each of the contacts you wish to calculateREFERENCE253=0.01838900A reference value for a given contact, by default is 0WEIGHT253=1.0A weight value for a given contact, by default is 1SWITCH253={RATIONAL R_0=0.368441 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS254=2586,2658the atoms involved in each of the contacts you wish to calculateREFERENCE254=0.00266000A reference value for a given contact, by default is 0WEIGHT254=1.0A weight value for a given contact, by default is 1SWITCH254={RATIONAL R_0=0.359262 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS255=2632,2658the atoms involved in each of the contacts you wish to calculateREFERENCE255=0.05669400A reference value for a given contact, by default is 0WEIGHT255=1.0A weight value for a given contact, by default is 1SWITCH255={RATIONAL R_0=0.427434 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS256=2653,2683the atoms involved in each of the contacts you wish to calculateREFERENCE256=0.20875100A reference value for a given contact, by default is 0WEIGHT256=1.0A weight value for a given contact, by default is 1SWITCH256={RATIONAL R_0=0.402159 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS257=2658,2807the atoms involved in each of the contacts you wish to calculateREFERENCE257=0.00070300A reference value for a given contact, by default is 0WEIGHT257=1.0A weight value for a given contact, by default is 1SWITCH257={RATIONAL R_0=0.427594 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS258=2663,2807the atoms involved in each of the contacts you wish to calculateREFERENCE258=0.00085200A reference value for a given contact, by default is 0WEIGHT258=1.0A weight value for a given contact, by default is 1SWITCH258={RATIONAL R_0=0.467254 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS259=2715,2751the atoms involved in each of the contacts you wish to calculateREFERENCE259=0.15119600A reference value for a given contact, by default is 0WEIGHT259=1.0A weight value for a given contact, by default is 1SWITCH259={RATIONAL R_0=0.456536 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS260=2778,2807the atoms involved in each of the contacts you wish to calculateREFERENCE260=0.06616500A reference value for a given contact, by default is 0WEIGHT260=1.0A weight value for a given contact, by default is 1SWITCH260={RATIONAL R_0=0.466673 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS261=2845,2864the atoms involved in each of the contacts you wish to calculateREFERENCE261=0.37531500A reference value for a given contact, by default is 0WEIGHT261=1.0A weight value for a given contact, by default is 1SWITCH261={RATIONAL R_0=0.408620 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS262=2859,2905the atoms involved in each of the contacts you wish to calculateREFERENCE262=0.26374600A reference value for a given contact, by default is 0WEIGHT262=1.0A weight value for a given contact, by default is 1SWITCH262={RATIONAL R_0=0.407147 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS263=2862,2929the atoms involved in each of the contacts you wish to calculateREFERENCE263=0.17017100A reference value for a given contact, by default is 0WEIGHT263=1.0A weight value for a given contact, by default is 1SWITCH263={RATIONAL R_0=0.398021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS264=2878,2929the atoms involved in each of the contacts you wish to calculateREFERENCE264=0.04084400A reference value for a given contact, by default is 0WEIGHT264=1.0A weight value for a given contact, by default is 1SWITCH264={RATIONAL R_0=0.326322 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS265=2878,2941the atoms involved in each of the contacts you wish to calculateREFERENCE265=0.21419200A reference value for a given contact, by default is 0WEIGHT265=1.0A weight value for a given contact, by default is 1SWITCH265={RATIONAL R_0=0.426514 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS266=2946,3168the atoms involved in each of the contacts you wish to calculateREFERENCE266=0.61302500A reference value for a given contact, by default is 0WEIGHT266=1.0A weight value for a given contact, by default is 1SWITCH266={RATIONAL R_0=0.410012 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS267=2954,3001the atoms involved in each of the contacts you wish to calculateREFERENCE267=0.31413200A reference value for a given contact, by default is 0WEIGHT267=1.0A weight value for a given contact, by default is 1SWITCH267={RATIONAL R_0=0.414180 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS268=2970,3001the atoms involved in each of the contacts you wish to calculateREFERENCE268=0.35588500A reference value for a given contact, by default is 0WEIGHT268=1.0A weight value for a given contact, by default is 1SWITCH268={RATIONAL R_0=0.364088 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS269=2988,3094the atoms involved in each of the contacts you wish to calculateREFERENCE269=0.58636200A reference value for a given contact, by default is 0WEIGHT269=1.0A weight value for a given contact, by default is 1SWITCH269={RATIONAL R_0=0.330221 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS270=3163,4119the atoms involved in each of the contacts you wish to calculateREFERENCE270=0.34549600A reference value for a given contact, by default is 0WEIGHT270=1.0A weight value for a given contact, by default is 1SWITCH270={RATIONAL R_0=0.492596 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS271=3261,3988the atoms involved in each of the contacts you wish to calculateREFERENCE271=0.61437000A reference value for a given contact, by default is 0WEIGHT271=1.0A weight value for a given contact, by default is 1SWITCH271={RATIONAL R_0=0.478725 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS272=3374,3803the atoms involved in each of the contacts you wish to calculateREFERENCE272=0.54703700A reference value for a given contact, by default is 0WEIGHT272=1.0A weight value for a given contact, by default is 1SWITCH272={RATIONAL R_0=0.415775 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS273=3443,3495the atoms involved in each of the contacts you wish to calculateREFERENCE273=0.20247700A reference value for a given contact, by default is 0WEIGHT273=1.0A weight value for a given contact, by default is 1SWITCH273={RATIONAL R_0=0.439168 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS274=3547,3573the atoms involved in each of the contacts you wish to calculateREFERENCE274=0.60498900A reference value for a given contact, by default is 0WEIGHT274=1.0A weight value for a given contact, by default is 1SWITCH274={RATIONAL R_0=0.349573 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS275=3613,3667the atoms involved in each of the contacts you wish to calculateREFERENCE275=0.63446000A reference value for a given contact, by default is 0WEIGHT275=1.0A weight value for a given contact, by default is 1SWITCH275={RATIONAL R_0=0.375187 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS276=3624,3682the atoms involved in each of the contacts you wish to calculateREFERENCE276=0.26044800A reference value for a given contact, by default is 0WEIGHT276=1.0A weight value for a given contact, by default is 1SWITCH276={RATIONAL R_0=0.325805 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS277=3629,3711the atoms involved in each of the contacts you wish to calculateREFERENCE277=0.48251700A reference value for a given contact, by default is 0WEIGHT277=1.0A weight value for a given contact, by default is 1SWITCH277={RATIONAL R_0=0.423279 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS278=3629,3721the atoms involved in each of the contacts you wish to calculateREFERENCE278=0.52388400A reference value for a given contact, by default is 0WEIGHT278=1.0A weight value for a given contact, by default is 1SWITCH278={RATIONAL R_0=0.487427 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS279=3646,3721the atoms involved in each of the contacts you wish to calculateREFERENCE279=0.16422700A reference value for a given contact, by default is 0WEIGHT279=1.0A weight value for a given contact, by default is 1SWITCH279={RATIONAL R_0=0.351068 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS280=3870,3919the atoms involved in each of the contacts you wish to calculateREFERENCE280=0.59910400A reference value for a given contact, by default is 0WEIGHT280=1.0A weight value for a given contact, by default is 1SWITCH280={RATIONAL R_0=0.415233 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS281=3938,3993the atoms involved in each of the contacts you wish to calculateREFERENCE281=0.56604000A reference value for a given contact, by default is 0WEIGHT281=1.0A weight value for a given contact, by default is 1SWITCH281={RATIONAL R_0=0.395548 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS282=4026,4066the atoms involved in each of the contacts you wish to calculateREFERENCE282=0.69625600A reference value for a given contact, by default is 0WEIGHT282=1.0A weight value for a given contact, by default is 1SWITCH282={RATIONAL R_0=0.368547 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS283=4066,4136the atoms involved in each of the contacts you wish to calculateREFERENCE283=0.59027200A reference value for a given contact, by default is 0WEIGHT283=1.0A weight value for a given contact, by default is 1SWITCH283={RATIONAL R_0=0.482648 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS284=4109,4136the atoms involved in each of the contacts you wish to calculateREFERENCE284=0.56951400A reference value for a given contact, by default is 0WEIGHT284=1.0A weight value for a given contact, by default is 1SWITCH284={RATIONAL R_0=0.378369 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS285=2738,863the atoms involved in each of the contacts you wish to calculateREFERENCE285=0.00065800A reference value for a given contact, by default is 0WEIGHT285=1.0A weight value for a given contact, by default is 1SWITCH285={RATIONAL R_0=0.378612 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS286=2739,866the atoms involved in each of the contacts you wish to calculateREFERENCE286=0.00085500A reference value for a given contact, by default is 0WEIGHT286=1.0A weight value for a given contact, by default is 1SWITCH286={RATIONAL R_0=0.364686 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS287=2741,860the atoms involved in each of the contacts you wish to calculateREFERENCE287=0.00077500A reference value for a given contact, by default is 0WEIGHT287=1.0A weight value for a given contact, by default is 1SWITCH287={RATIONAL R_0=0.360473 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS288=2741,857the atoms involved in each of the contacts you wish to calculateREFERENCE288=0.00111800A reference value for a given contact, by default is 0WEIGHT288=1.0A weight value for a given contact, by default is 1SWITCH288={RATIONAL R_0=0.387414 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS289=2744,846the atoms involved in each of the contacts you wish to calculateREFERENCE289=0.00049800A reference value for a given contact, by default is 0WEIGHT289=1.0A weight value for a given contact, by default is 1SWITCH289={RATIONAL R_0=0.324180 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS290=2744,850the atoms involved in each of the contacts you wish to calculateREFERENCE290=0.00076000A reference value for a given contact, by default is 0WEIGHT290=1.0A weight value for a given contact, by default is 1SWITCH290={RATIONAL R_0=0.341753 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS291=2744,840the atoms involved in each of the contacts you wish to calculateREFERENCE291=0.00122000A reference value for a given contact, by default is 0WEIGHT291=1.0A weight value for a given contact, by default is 1SWITCH291={RATIONAL R_0=0.448118 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS292=2744,833the atoms involved in each of the contacts you wish to calculateREFERENCE292=0.00261200A reference value for a given contact, by default is 0WEIGHT292=1.0A weight value for a given contact, by default is 1SWITCH292={RATIONAL R_0=0.473714 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS293=2746,860the atoms involved in each of the contacts you wish to calculateREFERENCE293=0.00099700A reference value for a given contact, by default is 0WEIGHT293=1.0A weight value for a given contact, by default is 1SWITCH293={RATIONAL R_0=0.389572 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS294=1016,889the atoms involved in each of the contacts you wish to calculateREFERENCE294=0.00379933A reference value for a given contact, by default is 0WEIGHT294=3.0A weight value for a given contact, by default is 1SWITCH294={RATIONAL R_0=0.394269 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS295=2603,1016the atoms involved in each of the contacts you wish to calculateREFERENCE295=0.00500200A reference value for a given contact, by default is 0WEIGHT295=3.0A weight value for a given contact, by default is 1SWITCH295={RATIONAL R_0=0.324373 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS296=2674,2210the atoms involved in each of the contacts you wish to calculateREFERENCE296=0.00109333A reference value for a given contact, by default is 0WEIGHT296=3.0A weight value for a given contact, by default is 1SWITCH296={RATIONAL R_0=0.376125 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS297=2689,889the atoms involved in each of the contacts you wish to calculateREFERENCE297=0.00019333A reference value for a given contact, by default is 0WEIGHT297=3.0A weight value for a given contact, by default is 1SWITCH297={RATIONAL R_0=0.309718 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS298=2689,2603the atoms involved in each of the contacts you wish to calculateREFERENCE298=0.00202400A reference value for a given contact, by default is 0WEIGHT298=3.0A weight value for a given contact, by default is 1SWITCH298={RATIONAL R_0=0.392758 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS299=3067,2674the atoms involved in each of the contacts you wish to calculateREFERENCE299=0.00252633A reference value for a given contact, by default is 0WEIGHT299=3.0A weight value for a given contact, by default is 1SWITCH299={RATIONAL R_0=0.455991 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS300=819,254the atoms involved in each of the contacts you wish to calculateREFERENCE300=0.08129167A reference value for a given contact, by default is 0WEIGHT300=3.0A weight value for a given contact, by default is 1SWITCH300={RATIONAL R_0=0.382574 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS301=951,889the atoms involved in each of the contacts you wish to calculateREFERENCE301=0.02669633A reference value for a given contact, by default is 0WEIGHT301=3.0A weight value for a given contact, by default is 1SWITCH301={RATIONAL R_0=0.295388 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS302=951,800the atoms involved in each of the contacts you wish to calculateREFERENCE302=0.55965300A reference value for a given contact, by default is 0WEIGHT302=3.0A weight value for a given contact, by default is 1SWITCH302={RATIONAL R_0=0.377431 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS303=1001,935the atoms involved in each of the contacts you wish to calculateREFERENCE303=0.45366967A reference value for a given contact, by default is 0WEIGHT303=3.0A weight value for a given contact, by default is 1SWITCH303={RATIONAL R_0=0.314403 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS304=2710,2078the atoms involved in each of the contacts you wish to calculateREFERENCE304=0.53475367A reference value for a given contact, by default is 0WEIGHT304=3.0A weight value for a given contact, by default is 1SWITCH304={RATIONAL R_0=0.361062 NN=6 MM=10}The switching functions to use for each of the contacts in your mapLABEL=cmap_activea label for the action so that its output can be referenced in the input to other actionsCMDIST... CONTACTMAP # --- End of included input ---calculate the distance with respect to the provided reference contact map
# Distance form inactive cmap The CONTACTMAP action with label cmap_active calculates the following quantities:
Quantity Description cmap_active.contact By not using SUM or CMDIST each contact will be stored in a component INCLUDEIncludes an external input file, similar to #include in C preprocessor. More details. Show included fileFILE=cmap_inactive.dat # The command: # INCLUDE FILE=cmap_inactive.dat # ensures PLUMED loads the contents of the file called cmap_inactive.dat # The contents of this file are shown below (click the red comment to hide them). The INCLUDE action with label cmap_inactive.dat calculates somethingfile to be includedCONTACTMAP...Calculate the distances between a number of pairs of atoms and transform each distance by a switching function. More detailsATOMS1=198,499the atoms involved in each of the contacts you wish to calculateREFERENCE1=0.56779900A reference value for a given contact, by default is 0WEIGHT1=1.0A weight value for a given contact, by default is 1SWITCH1={RATIONAL R_0=0.410519 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS2=200,501the atoms involved in each of the contacts you wish to calculateREFERENCE2=0.58811600A reference value for a given contact, by default is 0WEIGHT2=1.0A weight value for a given contact, by default is 1SWITCH2={RATIONAL R_0=0.413010 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS3=240,470the atoms involved in each of the contacts you wish to calculateREFERENCE3=0.62692400A reference value for a given contact, by default is 0WEIGHT3=1.0A weight value for a given contact, by default is 1SWITCH3={RATIONAL R_0=0.417767 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS4=300,321the atoms involved in each of the contacts you wish to calculateREFERENCE4=0.58314300A reference value for a given contact, by default is 0WEIGHT4=1.0A weight value for a given contact, by default is 1SWITCH4={RATIONAL R_0=0.495767 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS5=303,430the atoms involved in each of the contacts you wish to calculateREFERENCE5=0.54138500A reference value for a given contact, by default is 0WEIGHT5=1.0A weight value for a given contact, by default is 1SWITCH5={RATIONAL R_0=0.410505 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS6=321,453the atoms involved in each of the contacts you wish to calculateREFERENCE6=0.22875000A reference value for a given contact, by default is 0WEIGHT6=1.0A weight value for a given contact, by default is 1SWITCH6={RATIONAL R_0=0.427406 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS7=335,1537the atoms involved in each of the contacts you wish to calculateREFERENCE7=0.00816600A reference value for a given contact, by default is 0WEIGHT7=1.0A weight value for a given contact, by default is 1SWITCH7={RATIONAL R_0=0.303444 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS8=342,360the atoms involved in each of the contacts you wish to calculateREFERENCE8=0.09239000A reference value for a given contact, by default is 0WEIGHT8=1.0A weight value for a given contact, by default is 1SWITCH8={RATIONAL R_0=0.400436 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS9=390,402the atoms involved in each of the contacts you wish to calculateREFERENCE9=0.06800000A reference value for a given contact, by default is 0WEIGHT9=1.0A weight value for a given contact, by default is 1SWITCH9={RATIONAL R_0=0.379938 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS10=501,688the atoms involved in each of the contacts you wish to calculateREFERENCE10=0.40512100A reference value for a given contact, by default is 0WEIGHT10=1.0A weight value for a given contact, by default is 1SWITCH10={RATIONAL R_0=0.396603 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS11=520,628the atoms involved in each of the contacts you wish to calculateREFERENCE11=0.40467000A reference value for a given contact, by default is 0WEIGHT11=1.0A weight value for a given contact, by default is 1SWITCH11={RATIONAL R_0=0.457627 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS12=520,631the atoms involved in each of the contacts you wish to calculateREFERENCE12=0.52610300A reference value for a given contact, by default is 0WEIGHT12=1.0A weight value for a given contact, by default is 1SWITCH12={RATIONAL R_0=0.352932 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS13=523,628the atoms involved in each of the contacts you wish to calculateREFERENCE13=0.13057300A reference value for a given contact, by default is 0WEIGHT13=1.0A weight value for a given contact, by default is 1SWITCH13={RATIONAL R_0=0.400046 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS14=523,631the atoms involved in each of the contacts you wish to calculateREFERENCE14=0.47301500A reference value for a given contact, by default is 0WEIGHT14=1.0A weight value for a given contact, by default is 1SWITCH14={RATIONAL R_0=0.468683 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS15=553,580the atoms involved in each of the contacts you wish to calculateREFERENCE15=0.06044400A reference value for a given contact, by default is 0WEIGHT15=1.0A weight value for a given contact, by default is 1SWITCH15={RATIONAL R_0=0.338531 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS16=669,688the atoms involved in each of the contacts you wish to calculateREFERENCE16=0.45494500A reference value for a given contact, by default is 0WEIGHT16=1.0A weight value for a given contact, by default is 1SWITCH16={RATIONAL R_0=0.396082 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS17=686,1447the atoms involved in each of the contacts you wish to calculateREFERENCE17=0.57358200A reference value for a given contact, by default is 0WEIGHT17=1.0A weight value for a given contact, by default is 1SWITCH17={RATIONAL R_0=0.378484 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS18=704,1447the atoms involved in each of the contacts you wish to calculateREFERENCE18=0.84737700A reference value for a given contact, by default is 0WEIGHT18=1.0A weight value for a given contact, by default is 1SWITCH18={RATIONAL R_0=0.414262 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS19=765,789the atoms involved in each of the contacts you wish to calculateREFERENCE19=0.21602400A reference value for a given contact, by default is 0WEIGHT19=1.0A weight value for a given contact, by default is 1SWITCH19={RATIONAL R_0=0.396713 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS20=765,960the atoms involved in each of the contacts you wish to calculateREFERENCE20=0.01176600A reference value for a given contact, by default is 0WEIGHT20=1.0A weight value for a given contact, by default is 1SWITCH20={RATIONAL R_0=0.403373 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS21=789,833the atoms involved in each of the contacts you wish to calculateREFERENCE21=0.23645900A reference value for a given contact, by default is 0WEIGHT21=1.0A weight value for a given contact, by default is 1SWITCH21={RATIONAL R_0=0.420957 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS22=808,828the atoms involved in each of the contacts you wish to calculateREFERENCE22=0.15112700A reference value for a given contact, by default is 0WEIGHT22=1.0A weight value for a given contact, by default is 1SWITCH22={RATIONAL R_0=0.381194 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS23=823,1353the atoms involved in each of the contacts you wish to calculateREFERENCE23=0.07393700A reference value for a given contact, by default is 0WEIGHT23=1.0A weight value for a given contact, by default is 1SWITCH23={RATIONAL R_0=0.357360 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS24=828,899the atoms involved in each of the contacts you wish to calculateREFERENCE24=0.06912600A reference value for a given contact, by default is 0WEIGHT24=1.0A weight value for a given contact, by default is 1SWITCH24={RATIONAL R_0=0.487206 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS25=833,899the atoms involved in each of the contacts you wish to calculateREFERENCE25=0.00822900A reference value for a given contact, by default is 0WEIGHT25=1.0A weight value for a given contact, by default is 1SWITCH25={RATIONAL R_0=0.328143 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS26=836,909the atoms involved in each of the contacts you wish to calculateREFERENCE26=0.00779000A reference value for a given contact, by default is 0WEIGHT26=1.0A weight value for a given contact, by default is 1SWITCH26={RATIONAL R_0=0.407039 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS27=847,909the atoms involved in each of the contacts you wish to calculateREFERENCE27=0.00406800A reference value for a given contact, by default is 0WEIGHT27=1.0A weight value for a given contact, by default is 1SWITCH27={RATIONAL R_0=0.354367 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS28=858,899the atoms involved in each of the contacts you wish to calculateREFERENCE28=0.10146000A reference value for a given contact, by default is 0WEIGHT28=1.0A weight value for a given contact, by default is 1SWITCH28={RATIONAL R_0=0.341541 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS29=858,909the atoms involved in each of the contacts you wish to calculateREFERENCE29=0.01708100A reference value for a given contact, by default is 0WEIGHT29=1.0A weight value for a given contact, by default is 1SWITCH29={RATIONAL R_0=0.369335 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS30=872,923the atoms involved in each of the contacts you wish to calculateREFERENCE30=0.01454400A reference value for a given contact, by default is 0WEIGHT30=1.0A weight value for a given contact, by default is 1SWITCH30={RATIONAL R_0=0.358925 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS31=894,923the atoms involved in each of the contacts you wish to calculateREFERENCE31=0.02184500A reference value for a given contact, by default is 0WEIGHT31=1.0A weight value for a given contact, by default is 1SWITCH31={RATIONAL R_0=0.363402 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS32=955,998the atoms involved in each of the contacts you wish to calculateREFERENCE32=0.47596500A reference value for a given contact, by default is 0WEIGHT32=1.0A weight value for a given contact, by default is 1SWITCH32={RATIONAL R_0=0.393763 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS33=955,2548the atoms involved in each of the contacts you wish to calculateREFERENCE33=0.01714900A reference value for a given contact, by default is 0WEIGHT33=1.0A weight value for a given contact, by default is 1SWITCH33={RATIONAL R_0=0.439323 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS34=977,1025the atoms involved in each of the contacts you wish to calculateREFERENCE34=0.46244000A reference value for a given contact, by default is 0WEIGHT34=1.0A weight value for a given contact, by default is 1SWITCH34={RATIONAL R_0=0.407896 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS35=993,1035the atoms involved in each of the contacts you wish to calculateREFERENCE35=0.25783500A reference value for a given contact, by default is 0WEIGHT35=1.0A weight value for a given contact, by default is 1SWITCH35={RATIONAL R_0=0.343978 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS36=998,2552the atoms involved in each of the contacts you wish to calculateREFERENCE36=0.02280600A reference value for a given contact, by default is 0WEIGHT36=1.0A weight value for a given contact, by default is 1SWITCH36={RATIONAL R_0=0.466456 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS37=1005,2545the atoms involved in each of the contacts you wish to calculateREFERENCE37=0.01533700A reference value for a given contact, by default is 0WEIGHT37=1.0A weight value for a given contact, by default is 1SWITCH37={RATIONAL R_0=0.376968 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS38=1005,2552the atoms involved in each of the contacts you wish to calculateREFERENCE38=0.05150400A reference value for a given contact, by default is 0WEIGHT38=1.0A weight value for a given contact, by default is 1SWITCH38={RATIONAL R_0=0.447961 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS39=1010,2548the atoms involved in each of the contacts you wish to calculateREFERENCE39=0.02508200A reference value for a given contact, by default is 0WEIGHT39=1.0A weight value for a given contact, by default is 1SWITCH39={RATIONAL R_0=0.355462 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS40=1020,1056the atoms involved in each of the contacts you wish to calculateREFERENCE40=0.24229300A reference value for a given contact, by default is 0WEIGHT40=1.0A weight value for a given contact, by default is 1SWITCH40={RATIONAL R_0=0.382317 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS41=1020,1072the atoms involved in each of the contacts you wish to calculateREFERENCE41=0.12210000A reference value for a given contact, by default is 0WEIGHT41=1.0A weight value for a given contact, by default is 1SWITCH41={RATIONAL R_0=0.329894 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS42=1020,2530the atoms involved in each of the contacts you wish to calculateREFERENCE42=0.04262100A reference value for a given contact, by default is 0WEIGHT42=1.0A weight value for a given contact, by default is 1SWITCH42={RATIONAL R_0=0.431988 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS43=1056,2545the atoms involved in each of the contacts you wish to calculateREFERENCE43=0.08970500A reference value for a given contact, by default is 0WEIGHT43=1.0A weight value for a given contact, by default is 1SWITCH43={RATIONAL R_0=0.414041 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS44=1084,1121the atoms involved in each of the contacts you wish to calculateREFERENCE44=0.26598600A reference value for a given contact, by default is 0WEIGHT44=1.0A weight value for a given contact, by default is 1SWITCH44={RATIONAL R_0=0.444281 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS45=1084,1234the atoms involved in each of the contacts you wish to calculateREFERENCE45=0.56267000A reference value for a given contact, by default is 0WEIGHT45=1.0A weight value for a given contact, by default is 1SWITCH45={RATIONAL R_0=0.370740 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS46=1087,1234the atoms involved in each of the contacts you wish to calculateREFERENCE46=0.40399200A reference value for a given contact, by default is 0WEIGHT46=1.0A weight value for a given contact, by default is 1SWITCH46={RATIONAL R_0=0.402005 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS47=1094,1121the atoms involved in each of the contacts you wish to calculateREFERENCE47=0.21661100A reference value for a given contact, by default is 0WEIGHT47=1.0A weight value for a given contact, by default is 1SWITCH47={RATIONAL R_0=0.356612 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS48=1166,1926the atoms involved in each of the contacts you wish to calculateREFERENCE48=0.46076800A reference value for a given contact, by default is 0WEIGHT48=1.0A weight value for a given contact, by default is 1SWITCH48={RATIONAL R_0=0.443641 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS49=1166,1992the atoms involved in each of the contacts you wish to calculateREFERENCE49=0.60233000A reference value for a given contact, by default is 0WEIGHT49=1.0A weight value for a given contact, by default is 1SWITCH49={RATIONAL R_0=0.384799 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS50=1166,2458the atoms involved in each of the contacts you wish to calculateREFERENCE50=0.78559700A reference value for a given contact, by default is 0WEIGHT50=1.0A weight value for a given contact, by default is 1SWITCH50={RATIONAL R_0=0.481425 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS51=1178,1938the atoms involved in each of the contacts you wish to calculateREFERENCE51=0.62595500A reference value for a given contact, by default is 0WEIGHT51=1.0A weight value for a given contact, by default is 1SWITCH51={RATIONAL R_0=0.475853 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS52=1178,1992the atoms involved in each of the contacts you wish to calculateREFERENCE52=0.79945900A reference value for a given contact, by default is 0WEIGHT52=1.0A weight value for a given contact, by default is 1SWITCH52={RATIONAL R_0=0.444562 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS53=1199,2499the atoms involved in each of the contacts you wish to calculateREFERENCE53=0.56011100A reference value for a given contact, by default is 0WEIGHT53=1.0A weight value for a given contact, by default is 1SWITCH53={RATIONAL R_0=0.341659 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS54=1199,2504the atoms involved in each of the contacts you wish to calculateREFERENCE54=0.43226200A reference value for a given contact, by default is 0WEIGHT54=1.0A weight value for a given contact, by default is 1SWITCH54={RATIONAL R_0=0.394141 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS55=1205,2499the atoms involved in each of the contacts you wish to calculateREFERENCE55=0.38177000A reference value for a given contact, by default is 0WEIGHT55=1.0A weight value for a given contact, by default is 1SWITCH55={RATIONAL R_0=0.381290 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS56=1205,2502the atoms involved in each of the contacts you wish to calculateREFERENCE56=0.44720800A reference value for a given contact, by default is 0WEIGHT56=1.0A weight value for a given contact, by default is 1SWITCH56={RATIONAL R_0=0.472957 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS57=1229,1438the atoms involved in each of the contacts you wish to calculateREFERENCE57=0.33172800A reference value for a given contact, by default is 0WEIGHT57=1.0A weight value for a given contact, by default is 1SWITCH57={RATIONAL R_0=0.366150 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS58=1277,1398the atoms involved in each of the contacts you wish to calculateREFERENCE58=0.55837800A reference value for a given contact, by default is 0WEIGHT58=1.0A weight value for a given contact, by default is 1SWITCH58={RATIONAL R_0=0.469476 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS59=1326,1362the atoms involved in each of the contacts you wish to calculateREFERENCE59=0.61092300A reference value for a given contact, by default is 0WEIGHT59=1.0A weight value for a given contact, by default is 1SWITCH59={RATIONAL R_0=0.358366 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS60=1337,1365the atoms involved in each of the contacts you wish to calculateREFERENCE60=0.16603200A reference value for a given contact, by default is 0WEIGHT60=1.0A weight value for a given contact, by default is 1SWITCH60={RATIONAL R_0=0.405809 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS61=1486,2361the atoms involved in each of the contacts you wish to calculateREFERENCE61=0.41285800A reference value for a given contact, by default is 0WEIGHT61=1.0A weight value for a given contact, by default is 1SWITCH61={RATIONAL R_0=0.403744 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS62=1488,1541the atoms involved in each of the contacts you wish to calculateREFERENCE62=0.51247600A reference value for a given contact, by default is 0WEIGHT62=1.0A weight value for a given contact, by default is 1SWITCH62={RATIONAL R_0=0.488369 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS63=1488,2328the atoms involved in each of the contacts you wish to calculateREFERENCE63=0.51798800A reference value for a given contact, by default is 0WEIGHT63=1.0A weight value for a given contact, by default is 1SWITCH63={RATIONAL R_0=0.382373 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS64=1500,1541the atoms involved in each of the contacts you wish to calculateREFERENCE64=0.55084100A reference value for a given contact, by default is 0WEIGHT64=1.0A weight value for a given contact, by default is 1SWITCH64={RATIONAL R_0=0.451834 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS65=1534,1552the atoms involved in each of the contacts you wish to calculateREFERENCE65=0.53719700A reference value for a given contact, by default is 0WEIGHT65=1.0A weight value for a given contact, by default is 1SWITCH65={RATIONAL R_0=0.447065 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS66=1534,1607the atoms involved in each of the contacts you wish to calculateREFERENCE66=0.31173800A reference value for a given contact, by default is 0WEIGHT66=1.0A weight value for a given contact, by default is 1SWITCH66={RATIONAL R_0=0.423554 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS67=1576,2274the atoms involved in each of the contacts you wish to calculateREFERENCE67=0.51542800A reference value for a given contact, by default is 0WEIGHT67=1.0A weight value for a given contact, by default is 1SWITCH67={RATIONAL R_0=0.422674 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS68=1639,1700the atoms involved in each of the contacts you wish to calculateREFERENCE68=0.40992600A reference value for a given contact, by default is 0WEIGHT68=1.0A weight value for a given contact, by default is 1SWITCH68={RATIONAL R_0=0.322338 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS69=1717,1748the atoms involved in each of the contacts you wish to calculateREFERENCE69=0.27670200A reference value for a given contact, by default is 0WEIGHT69=1.0A weight value for a given contact, by default is 1SWITCH69={RATIONAL R_0=0.389682 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS70=1769,1823the atoms involved in each of the contacts you wish to calculateREFERENCE70=0.60722300A reference value for a given contact, by default is 0WEIGHT70=1.0A weight value for a given contact, by default is 1SWITCH70={RATIONAL R_0=0.396611 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS71=1772,1823the atoms involved in each of the contacts you wish to calculateREFERENCE71=0.61375500A reference value for a given contact, by default is 0WEIGHT71=1.0A weight value for a given contact, by default is 1SWITCH71={RATIONAL R_0=0.413330 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS72=2016,4207the atoms involved in each of the contacts you wish to calculateREFERENCE72=0.72568200A reference value for a given contact, by default is 0WEIGHT72=1.0A weight value for a given contact, by default is 1SWITCH72={RATIONAL R_0=0.427967 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS73=2051,2147the atoms involved in each of the contacts you wish to calculateREFERENCE73=0.60709700A reference value for a given contact, by default is 0WEIGHT73=1.0A weight value for a given contact, by default is 1SWITCH73={RATIONAL R_0=0.405328 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS74=2070,2161the atoms involved in each of the contacts you wish to calculateREFERENCE74=0.31629200A reference value for a given contact, by default is 0WEIGHT74=1.0A weight value for a given contact, by default is 1SWITCH74={RATIONAL R_0=0.448685 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS75=2070,3134the atoms involved in each of the contacts you wish to calculateREFERENCE75=0.50463200A reference value for a given contact, by default is 0WEIGHT75=1.0A weight value for a given contact, by default is 1SWITCH75={RATIONAL R_0=0.452931 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS76=2142,2608the atoms involved in each of the contacts you wish to calculateREFERENCE76=0.01707500A reference value for a given contact, by default is 0WEIGHT76=1.0A weight value for a given contact, by default is 1SWITCH76={RATIONAL R_0=0.470864 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS77=2142,2611the atoms involved in each of the contacts you wish to calculateREFERENCE77=0.00411500A reference value for a given contact, by default is 0WEIGHT77=1.0A weight value for a given contact, by default is 1SWITCH77={RATIONAL R_0=0.357660 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS78=2142,2632the atoms involved in each of the contacts you wish to calculateREFERENCE78=0.00183900A reference value for a given contact, by default is 0WEIGHT78=1.0A weight value for a given contact, by default is 1SWITCH78={RATIONAL R_0=0.349447 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS79=2142,2646the atoms involved in each of the contacts you wish to calculateREFERENCE79=0.00345600A reference value for a given contact, by default is 0WEIGHT79=1.0A weight value for a given contact, by default is 1SWITCH79={RATIONAL R_0=0.436783 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS80=2145,2608the atoms involved in each of the contacts you wish to calculateREFERENCE80=0.00677400A reference value for a given contact, by default is 0WEIGHT80=1.0A weight value for a given contact, by default is 1SWITCH80={RATIONAL R_0=0.354466 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS81=2145,2611the atoms involved in each of the contacts you wish to calculateREFERENCE81=0.01044000A reference value for a given contact, by default is 0WEIGHT81=1.0A weight value for a given contact, by default is 1SWITCH81={RATIONAL R_0=0.413292 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS82=2177,2576the atoms involved in each of the contacts you wish to calculateREFERENCE82=0.10256100A reference value for a given contact, by default is 0WEIGHT82=1.0A weight value for a given contact, by default is 1SWITCH82={RATIONAL R_0=0.470280 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS83=2177,2579the atoms involved in each of the contacts you wish to calculateREFERENCE83=0.03461800A reference value for a given contact, by default is 0WEIGHT83=1.0A weight value for a given contact, by default is 1SWITCH83={RATIONAL R_0=0.311995 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS84=2177,2608the atoms involved in each of the contacts you wish to calculateREFERENCE84=0.01172900A reference value for a given contact, by default is 0WEIGHT84=1.0A weight value for a given contact, by default is 1SWITCH84={RATIONAL R_0=0.323844 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS85=2180,2581the atoms involved in each of the contacts you wish to calculateREFERENCE85=0.05039300A reference value for a given contact, by default is 0WEIGHT85=1.0A weight value for a given contact, by default is 1SWITCH85={RATIONAL R_0=0.362097 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS86=2182,2235the atoms involved in each of the contacts you wish to calculateREFERENCE86=0.57098100A reference value for a given contact, by default is 0WEIGHT86=1.0A weight value for a given contact, by default is 1SWITCH86={RATIONAL R_0=0.425467 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS87=2194,2223the atoms involved in each of the contacts you wish to calculateREFERENCE87=0.52031500A reference value for a given contact, by default is 0WEIGHT87=1.0A weight value for a given contact, by default is 1SWITCH87={RATIONAL R_0=0.394232 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS88=2194,2557the atoms involved in each of the contacts you wish to calculateREFERENCE88=0.17236800A reference value for a given contact, by default is 0WEIGHT88=1.0A weight value for a given contact, by default is 1SWITCH88={RATIONAL R_0=0.408441 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS89=2194,2579the atoms involved in each of the contacts you wish to calculateREFERENCE89=0.07910000A reference value for a given contact, by default is 0WEIGHT89=1.0A weight value for a given contact, by default is 1SWITCH89={RATIONAL R_0=0.334043 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS90=2199,2576the atoms involved in each of the contacts you wish to calculateREFERENCE90=0.09579700A reference value for a given contact, by default is 0WEIGHT90=1.0A weight value for a given contact, by default is 1SWITCH90={RATIONAL R_0=0.441785 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS91=2223,2557the atoms involved in each of the contacts you wish to calculateREFERENCE91=0.16667200A reference value for a given contact, by default is 0WEIGHT91=1.0A weight value for a given contact, by default is 1SWITCH91={RATIONAL R_0=0.404746 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS92=2249,2924the atoms involved in each of the contacts you wish to calculateREFERENCE92=0.63081400A reference value for a given contact, by default is 0WEIGHT92=1.0A weight value for a given contact, by default is 1SWITCH92={RATIONAL R_0=0.488431 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS93=2310,2483the atoms involved in each of the contacts you wish to calculateREFERENCE93=0.36734500A reference value for a given contact, by default is 0WEIGHT93=1.0A weight value for a given contact, by default is 1SWITCH93={RATIONAL R_0=0.427221 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS94=2363,2430the atoms involved in each of the contacts you wish to calculateREFERENCE94=0.60827300A reference value for a given contact, by default is 0WEIGHT94=1.0A weight value for a given contact, by default is 1SWITCH94={RATIONAL R_0=0.482041 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS95=2480,2504the atoms involved in each of the contacts you wish to calculateREFERENCE95=0.46944900A reference value for a given contact, by default is 0WEIGHT95=1.0A weight value for a given contact, by default is 1SWITCH95={RATIONAL R_0=0.462693 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS96=2528,2581the atoms involved in each of the contacts you wish to calculateREFERENCE96=0.03651400A reference value for a given contact, by default is 0WEIGHT96=1.0A weight value for a given contact, by default is 1SWITCH96={RATIONAL R_0=0.366794 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS97=2530,2586the atoms involved in each of the contacts you wish to calculateREFERENCE97=0.03657200A reference value for a given contact, by default is 0WEIGHT97=1.0A weight value for a given contact, by default is 1SWITCH97={RATIONAL R_0=0.489667 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS98=2545,2581the atoms involved in each of the contacts you wish to calculateREFERENCE98=0.04961200A reference value for a given contact, by default is 0WEIGHT98=1.0A weight value for a given contact, by default is 1SWITCH98={RATIONAL R_0=0.365416 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS99=2545,2586the atoms involved in each of the contacts you wish to calculateREFERENCE99=0.01507100A reference value for a given contact, by default is 0WEIGHT99=1.0A weight value for a given contact, by default is 1SWITCH99={RATIONAL R_0=0.309047 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS100=2552,2586the atoms involved in each of the contacts you wish to calculateREFERENCE100=0.42848000A reference value for a given contact, by default is 0WEIGHT100=1.0A weight value for a given contact, by default is 1SWITCH100={RATIONAL R_0=0.453021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS101=2630,2730the atoms involved in each of the contacts you wish to calculateREFERENCE101=0.00652800A reference value for a given contact, by default is 0WEIGHT101=1.0A weight value for a given contact, by default is 1SWITCH101={RATIONAL R_0=0.321106 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS102=2630,2735the atoms involved in each of the contacts you wish to calculateREFERENCE102=0.10646600A reference value for a given contact, by default is 0WEIGHT102=1.0A weight value for a given contact, by default is 1SWITCH102={RATIONAL R_0=0.480521 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS103=2632,2693the atoms involved in each of the contacts you wish to calculateREFERENCE103=0.04313400A reference value for a given contact, by default is 0WEIGHT103=1.0A weight value for a given contact, by default is 1SWITCH103={RATIONAL R_0=0.453228 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS104=2649,2693the atoms involved in each of the contacts you wish to calculateREFERENCE104=0.18224000A reference value for a given contact, by default is 0WEIGHT104=1.0A weight value for a given contact, by default is 1SWITCH104={RATIONAL R_0=0.366777 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS105=2693,2730the atoms involved in each of the contacts you wish to calculateREFERENCE105=0.35946600A reference value for a given contact, by default is 0WEIGHT105=1.0A weight value for a given contact, by default is 1SWITCH105={RATIONAL R_0=0.453334 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS106=2715,3115the atoms involved in each of the contacts you wish to calculateREFERENCE106=0.00421900A reference value for a given contact, by default is 0WEIGHT106=1.0A weight value for a given contact, by default is 1SWITCH106={RATIONAL R_0=0.416571 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS107=2715,3120the atoms involved in each of the contacts you wish to calculateREFERENCE107=0.00088500A reference value for a given contact, by default is 0WEIGHT107=1.0A weight value for a given contact, by default is 1SWITCH107={RATIONAL R_0=0.343402 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS108=2735,3099the atoms involved in each of the contacts you wish to calculateREFERENCE108=0.00640600A reference value for a given contact, by default is 0WEIGHT108=1.0A weight value for a given contact, by default is 1SWITCH108={RATIONAL R_0=0.449846 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS109=2735,3115the atoms involved in each of the contacts you wish to calculateREFERENCE109=0.00147700A reference value for a given contact, by default is 0WEIGHT109=1.0A weight value for a given contact, by default is 1SWITCH109={RATIONAL R_0=0.342994 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS110=2751,3075the atoms involved in each of the contacts you wish to calculateREFERENCE110=0.01647100A reference value for a given contact, by default is 0WEIGHT110=1.0A weight value for a given contact, by default is 1SWITCH110={RATIONAL R_0=0.450921 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS111=2751,3099the atoms involved in each of the contacts you wish to calculateREFERENCE111=0.00204100A reference value for a given contact, by default is 0WEIGHT111=1.0A weight value for a given contact, by default is 1SWITCH111={RATIONAL R_0=0.337132 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS112=2751,3115the atoms involved in each of the contacts you wish to calculateREFERENCE112=0.00125100A reference value for a given contact, by default is 0WEIGHT112=1.0A weight value for a given contact, by default is 1SWITCH112={RATIONAL R_0=0.331551 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS113=2754,3075the atoms involved in each of the contacts you wish to calculateREFERENCE113=0.00330100A reference value for a given contact, by default is 0WEIGHT113=1.0A weight value for a given contact, by default is 1SWITCH113={RATIONAL R_0=0.358184 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS114=2773,2990the atoms involved in each of the contacts you wish to calculateREFERENCE114=0.00231400A reference value for a given contact, by default is 0WEIGHT114=1.0A weight value for a given contact, by default is 1SWITCH114={RATIONAL R_0=0.406828 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS115=2773,2996the atoms involved in each of the contacts you wish to calculateREFERENCE115=0.00521400A reference value for a given contact, by default is 0WEIGHT115=1.0A weight value for a given contact, by default is 1SWITCH115={RATIONAL R_0=0.450509 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS116=2773,3075the atoms involved in each of the contacts you wish to calculateREFERENCE116=0.00230900A reference value for a given contact, by default is 0WEIGHT116=1.0A weight value for a given contact, by default is 1SWITCH116={RATIONAL R_0=0.354244 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS117=2773,3094the atoms involved in each of the contacts you wish to calculateREFERENCE117=0.00311200A reference value for a given contact, by default is 0WEIGHT117=1.0A weight value for a given contact, by default is 1SWITCH117={RATIONAL R_0=0.438479 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS118=2773,3099the atoms involved in each of the contacts you wish to calculateREFERENCE118=0.00477800A reference value for a given contact, by default is 0WEIGHT118=1.0A weight value for a given contact, by default is 1SWITCH118={RATIONAL R_0=0.472598 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS119=2778,3075the atoms involved in each of the contacts you wish to calculateREFERENCE119=0.00323600A reference value for a given contact, by default is 0WEIGHT119=1.0A weight value for a given contact, by default is 1SWITCH119={RATIONAL R_0=0.381719 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS120=2796,2996the atoms involved in each of the contacts you wish to calculateREFERENCE120=0.00141500A reference value for a given contact, by default is 0WEIGHT120=1.0A weight value for a given contact, by default is 1SWITCH120={RATIONAL R_0=0.372290 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS121=2853,3557the atoms involved in each of the contacts you wish to calculateREFERENCE121=0.01309900A reference value for a given contact, by default is 0WEIGHT121=1.0A weight value for a given contact, by default is 1SWITCH121={RATIONAL R_0=0.357711 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS122=2859,2883the atoms involved in each of the contacts you wish to calculateREFERENCE122=0.15964600A reference value for a given contact, by default is 0WEIGHT122=1.0A weight value for a given contact, by default is 1SWITCH122={RATIONAL R_0=0.385806 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS123=2883,3468the atoms involved in each of the contacts you wish to calculateREFERENCE123=0.28022400A reference value for a given contact, by default is 0WEIGHT123=1.0A weight value for a given contact, by default is 1SWITCH123={RATIONAL R_0=0.401035 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS124=2900,3468the atoms involved in each of the contacts you wish to calculateREFERENCE124=0.15122600A reference value for a given contact, by default is 0WEIGHT124=1.0A weight value for a given contact, by default is 1SWITCH124={RATIONAL R_0=0.325486 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS125=2924,3226the atoms involved in each of the contacts you wish to calculateREFERENCE125=0.51246600A reference value for a given contact, by default is 0WEIGHT125=1.0A weight value for a given contact, by default is 1SWITCH125={RATIONAL R_0=0.457506 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS126=2946,3166the atoms involved in each of the contacts you wish to calculateREFERENCE126=0.45505200A reference value for a given contact, by default is 0WEIGHT126=1.0A weight value for a given contact, by default is 1SWITCH126={RATIONAL R_0=0.366913 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS127=2975,3094the atoms involved in each of the contacts you wish to calculateREFERENCE127=0.10574200A reference value for a given contact, by default is 0WEIGHT127=1.0A weight value for a given contact, by default is 1SWITCH127={RATIONAL R_0=0.360315 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS128=2985,3080the atoms involved in each of the contacts you wish to calculateREFERENCE128=0.32206000A reference value for a given contact, by default is 0WEIGHT128=1.0A weight value for a given contact, by default is 1SWITCH128={RATIONAL R_0=0.397998 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS129=2985,3094the atoms involved in each of the contacts you wish to calculateREFERENCE129=0.34852500A reference value for a given contact, by default is 0WEIGHT129=1.0A weight value for a given contact, by default is 1SWITCH129={RATIONAL R_0=0.360357 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS130=2988,3054the atoms involved in each of the contacts you wish to calculateREFERENCE130=0.35004700A reference value for a given contact, by default is 0WEIGHT130=1.0A weight value for a given contact, by default is 1SWITCH130={RATIONAL R_0=0.394738 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS131=2996,3054the atoms involved in each of the contacts you wish to calculateREFERENCE131=0.67346600A reference value for a given contact, by default is 0WEIGHT131=1.0A weight value for a given contact, by default is 1SWITCH131={RATIONAL R_0=0.358914 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS132=3039,3080the atoms involved in each of the contacts you wish to calculateREFERENCE132=0.42704100A reference value for a given contact, by default is 0WEIGHT132=1.0A weight value for a given contact, by default is 1SWITCH132={RATIONAL R_0=0.402177 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS133=3129,3179the atoms involved in each of the contacts you wish to calculateREFERENCE133=0.37955000A reference value for a given contact, by default is 0WEIGHT133=1.0A weight value for a given contact, by default is 1SWITCH133={RATIONAL R_0=0.412220 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS134=3149,3191the atoms involved in each of the contacts you wish to calculateREFERENCE134=0.44885100A reference value for a given contact, by default is 0WEIGHT134=1.0A weight value for a given contact, by default is 1SWITCH134={RATIONAL R_0=0.405713 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS135=3163,3207the atoms involved in each of the contacts you wish to calculateREFERENCE135=0.41470000A reference value for a given contact, by default is 0WEIGHT135=1.0A weight value for a given contact, by default is 1SWITCH135={RATIONAL R_0=0.418350 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS136=3205,4031the atoms involved in each of the contacts you wish to calculateREFERENCE136=0.57353100A reference value for a given contact, by default is 0WEIGHT136=1.0A weight value for a given contact, by default is 1SWITCH136={RATIONAL R_0=0.462439 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS137=3261,3974the atoms involved in each of the contacts you wish to calculateREFERENCE137=0.41603600A reference value for a given contact, by default is 0WEIGHT137=1.0A weight value for a given contact, by default is 1SWITCH137={RATIONAL R_0=0.483739 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS138=3281,3340the atoms involved in each of the contacts you wish to calculateREFERENCE138=0.57588000A reference value for a given contact, by default is 0WEIGHT138=1.0A weight value for a given contact, by default is 1SWITCH138={RATIONAL R_0=0.339756 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS139=3335,3374the atoms involved in each of the contacts you wish to calculateREFERENCE139=0.52556600A reference value for a given contact, by default is 0WEIGHT139=1.0A weight value for a given contact, by default is 1SWITCH139={RATIONAL R_0=0.389533 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS140=3374,3847the atoms involved in each of the contacts you wish to calculateREFERENCE140=0.21162000A reference value for a given contact, by default is 0WEIGHT140=1.0A weight value for a given contact, by default is 1SWITCH140={RATIONAL R_0=0.451746 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS141=3460,3500the atoms involved in each of the contacts you wish to calculateREFERENCE141=0.13503900A reference value for a given contact, by default is 0WEIGHT141=1.0A weight value for a given contact, by default is 1SWITCH141={RATIONAL R_0=0.343585 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS142=3474,3500the atoms involved in each of the contacts you wish to calculateREFERENCE142=0.10507900A reference value for a given contact, by default is 0WEIGHT142=1.0A weight value for a given contact, by default is 1SWITCH142={RATIONAL R_0=0.374488 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS143=3495,3519the atoms involved in each of the contacts you wish to calculateREFERENCE143=0.09548700A reference value for a given contact, by default is 0WEIGHT143=1.0A weight value for a given contact, by default is 1SWITCH143={RATIONAL R_0=0.358438 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS144=3495,3533the atoms involved in each of the contacts you wish to calculateREFERENCE144=0.08615100A reference value for a given contact, by default is 0WEIGHT144=1.0A weight value for a given contact, by default is 1SWITCH144={RATIONAL R_0=0.389290 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS145=3583,3618the atoms involved in each of the contacts you wish to calculateREFERENCE145=0.51719500A reference value for a given contact, by default is 0WEIGHT145=1.0A weight value for a given contact, by default is 1SWITCH145={RATIONAL R_0=0.363193 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS146=3602,3629the atoms involved in each of the contacts you wish to calculateREFERENCE146=0.25943100A reference value for a given contact, by default is 0WEIGHT146=1.0A weight value for a given contact, by default is 1SWITCH146={RATIONAL R_0=0.333392 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS147=3682,3711the atoms involved in each of the contacts you wish to calculateREFERENCE147=0.21675600A reference value for a given contact, by default is 0WEIGHT147=1.0A weight value for a given contact, by default is 1SWITCH147={RATIONAL R_0=0.401429 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS148=3783,3919the atoms involved in each of the contacts you wish to calculateREFERENCE148=0.52015500A reference value for a given contact, by default is 0WEIGHT148=1.0A weight value for a given contact, by default is 1SWITCH148={RATIONAL R_0=0.435148 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS149=3823,3853the atoms involved in each of the contacts you wish to calculateREFERENCE149=0.81127700A reference value for a given contact, by default is 0WEIGHT149=1.0A weight value for a given contact, by default is 1SWITCH149={RATIONAL R_0=0.455707 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS150=3886,3940the atoms involved in each of the contacts you wish to calculateREFERENCE150=0.43835800A reference value for a given contact, by default is 0WEIGHT150=1.0A weight value for a given contact, by default is 1SWITCH150={RATIONAL R_0=0.345265 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS151=3988,4042the atoms involved in each of the contacts you wish to calculateREFERENCE151=0.40252200A reference value for a given contact, by default is 0WEIGHT151=1.0A weight value for a given contact, by default is 1SWITCH151={RATIONAL R_0=0.385832 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS152=4037,4078the atoms involved in each of the contacts you wish to calculateREFERENCE152=0.55707100A reference value for a given contact, by default is 0WEIGHT152=1.0A weight value for a given contact, by default is 1SWITCH152={RATIONAL R_0=0.462063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS153=4066,4147the atoms involved in each of the contacts you wish to calculateREFERENCE153=0.39618600A reference value for a given contact, by default is 0WEIGHT153=1.0A weight value for a given contact, by default is 1SWITCH153={RATIONAL R_0=0.427669 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS154=4078,4147the atoms involved in each of the contacts you wish to calculateREFERENCE154=0.58351400A reference value for a given contact, by default is 0WEIGHT154=1.0A weight value for a given contact, by default is 1SWITCH154={RATIONAL R_0=0.445476 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS155=4109,4147the atoms involved in each of the contacts you wish to calculateREFERENCE155=0.33015700A reference value for a given contact, by default is 0WEIGHT155=1.0A weight value for a given contact, by default is 1SWITCH155={RATIONAL R_0=0.314279 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS156=4122,4166the atoms involved in each of the contacts you wish to calculateREFERENCE156=0.17600800A reference value for a given contact, by default is 0WEIGHT156=1.0A weight value for a given contact, by default is 1SWITCH156={RATIONAL R_0=0.339538 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS157=4205,4266the atoms involved in each of the contacts you wish to calculateREFERENCE157=0.55800600A reference value for a given contact, by default is 0WEIGHT157=1.0A weight value for a given contact, by default is 1SWITCH157={RATIONAL R_0=0.414424 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS158=1017,745the atoms involved in each of the contacts you wish to calculateREFERENCE158=0.00183900A reference value for a given contact, by default is 0WEIGHT158=1.0A weight value for a given contact, by default is 1SWITCH158={RATIONAL R_0=0.312898 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS159=1018,745the atoms involved in each of the contacts you wish to calculateREFERENCE159=0.00126000A reference value for a given contact, by default is 0WEIGHT159=1.0A weight value for a given contact, by default is 1SWITCH159={RATIONAL R_0=0.273295 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS160=1018,739the atoms involved in each of the contacts you wish to calculateREFERENCE160=0.00291700A reference value for a given contact, by default is 0WEIGHT160=1.0A weight value for a given contact, by default is 1SWITCH160={RATIONAL R_0=0.339820 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS161=200,499the atoms involved in each of the contacts you wish to calculateREFERENCE161=0.51408300A reference value for a given contact, by default is 0WEIGHT161=1.0A weight value for a given contact, by default is 1SWITCH161={RATIONAL R_0=0.392455 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS162=242,432the atoms involved in each of the contacts you wish to calculateREFERENCE162=0.54549700A reference value for a given contact, by default is 0WEIGHT162=1.0A weight value for a given contact, by default is 1SWITCH162={RATIONAL R_0=0.403715 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS163=300,427the atoms involved in each of the contacts you wish to calculateREFERENCE163=0.56257200A reference value for a given contact, by default is 0WEIGHT163=1.0A weight value for a given contact, by default is 1SWITCH163={RATIONAL R_0=0.441355 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS164=342,397the atoms involved in each of the contacts you wish to calculateREFERENCE164=0.62853300A reference value for a given contact, by default is 0WEIGHT164=1.0A weight value for a given contact, by default is 1SWITCH164={RATIONAL R_0=0.461859 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS165=342,400the atoms involved in each of the contacts you wish to calculateREFERENCE165=0.62309600A reference value for a given contact, by default is 0WEIGHT165=1.0A weight value for a given contact, by default is 1SWITCH165={RATIONAL R_0=0.339531 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS166=342,416the atoms involved in each of the contacts you wish to calculateREFERENCE166=0.69162300A reference value for a given contact, by default is 0WEIGHT166=1.0A weight value for a given contact, by default is 1SWITCH166={RATIONAL R_0=0.401515 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS167=342,427the atoms involved in each of the contacts you wish to calculateREFERENCE167=0.58202800A reference value for a given contact, by default is 0WEIGHT167=1.0A weight value for a given contact, by default is 1SWITCH167={RATIONAL R_0=0.364250 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS168=345,397the atoms involved in each of the contacts you wish to calculateREFERENCE168=0.48968000A reference value for a given contact, by default is 0WEIGHT168=1.0A weight value for a given contact, by default is 1SWITCH168={RATIONAL R_0=0.337895 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS169=345,400the atoms involved in each of the contacts you wish to calculateREFERENCE169=0.58090000A reference value for a given contact, by default is 0WEIGHT169=1.0A weight value for a given contact, by default is 1SWITCH169={RATIONAL R_0=0.409988 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS170=360,373the atoms involved in each of the contacts you wish to calculateREFERENCE170=0.52789600A reference value for a given contact, by default is 0WEIGHT170=1.0A weight value for a given contact, by default is 1SWITCH170={RATIONAL R_0=0.415987 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS171=360,397the atoms involved in each of the contacts you wish to calculateREFERENCE171=0.43391400A reference value for a given contact, by default is 0WEIGHT171=1.0A weight value for a given contact, by default is 1SWITCH171={RATIONAL R_0=0.321290 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS172=365,2800the atoms involved in each of the contacts you wish to calculateREFERENCE172=0.08894900A reference value for a given contact, by default is 0WEIGHT172=1.0A weight value for a given contact, by default is 1SWITCH172={RATIONAL R_0=0.351275 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS173=365,2803the atoms involved in each of the contacts you wish to calculateREFERENCE173=0.51407200A reference value for a given contact, by default is 0WEIGHT173=1.0A weight value for a given contact, by default is 1SWITCH173={RATIONAL R_0=0.422516 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS174=390,765the atoms involved in each of the contacts you wish to calculateREFERENCE174=0.63528000A reference value for a given contact, by default is 0WEIGHT174=1.0A weight value for a given contact, by default is 1SWITCH174={RATIONAL R_0=0.452546 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS175=390,768the atoms involved in each of the contacts you wish to calculateREFERENCE175=0.54906100A reference value for a given contact, by default is 0WEIGHT175=1.0A weight value for a given contact, by default is 1SWITCH175={RATIONAL R_0=0.332218 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS176=393,765the atoms involved in each of the contacts you wish to calculateREFERENCE176=0.69816300A reference value for a given contact, by default is 0WEIGHT176=1.0A weight value for a given contact, by default is 1SWITCH176={RATIONAL R_0=0.316699 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS177=393,768the atoms involved in each of the contacts you wish to calculateREFERENCE177=0.60058900A reference value for a given contact, by default is 0WEIGHT177=1.0A weight value for a given contact, by default is 1SWITCH177={RATIONAL R_0=0.398453 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS178=411,755the atoms involved in each of the contacts you wish to calculateREFERENCE178=0.61295200A reference value for a given contact, by default is 0WEIGHT178=1.0A weight value for a given contact, by default is 1SWITCH178={RATIONAL R_0=0.407039 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS179=411,765the atoms involved in each of the contacts you wish to calculateREFERENCE179=0.53044200A reference value for a given contact, by default is 0WEIGHT179=1.0A weight value for a given contact, by default is 1SWITCH179={RATIONAL R_0=0.327338 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS180=414,731the atoms involved in each of the contacts you wish to calculateREFERENCE180=0.60010300A reference value for a given contact, by default is 0WEIGHT180=1.0A weight value for a given contact, by default is 1SWITCH180={RATIONAL R_0=0.447604 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS181=448,714the atoms involved in each of the contacts you wish to calculateREFERENCE181=0.66432300A reference value for a given contact, by default is 0WEIGHT181=1.0A weight value for a given contact, by default is 1SWITCH181={RATIONAL R_0=0.413132 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS182=520,633the atoms involved in each of the contacts you wish to calculateREFERENCE182=0.49641000A reference value for a given contact, by default is 0WEIGHT182=1.0A weight value for a given contact, by default is 1SWITCH182={RATIONAL R_0=0.351410 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS183=547,590the atoms involved in each of the contacts you wish to calculateREFERENCE183=0.65863900A reference value for a given contact, by default is 0WEIGHT183=1.0A weight value for a given contact, by default is 1SWITCH183={RATIONAL R_0=0.340570 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS184=580,628the atoms involved in each of the contacts you wish to calculateREFERENCE184=0.55564200A reference value for a given contact, by default is 0WEIGHT184=1.0A weight value for a given contact, by default is 1SWITCH184={RATIONAL R_0=0.389443 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS185=590,628the atoms involved in each of the contacts you wish to calculateREFERENCE185=0.42879200A reference value for a given contact, by default is 0WEIGHT185=1.0A weight value for a given contact, by default is 1SWITCH185={RATIONAL R_0=0.408110 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS186=683,1447the atoms involved in each of the contacts you wish to calculateREFERENCE186=0.55374800A reference value for a given contact, by default is 0WEIGHT186=1.0A weight value for a given contact, by default is 1SWITCH186={RATIONAL R_0=0.461297 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS187=683,1450the atoms involved in each of the contacts you wish to calculateREFERENCE187=0.39796800A reference value for a given contact, by default is 0WEIGHT187=1.0A weight value for a given contact, by default is 1SWITCH187={RATIONAL R_0=0.393216 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS188=688,1447the atoms involved in each of the contacts you wish to calculateREFERENCE188=0.29316200A reference value for a given contact, by default is 0WEIGHT188=1.0A weight value for a given contact, by default is 1SWITCH188={RATIONAL R_0=0.324318 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS189=753,1381the atoms involved in each of the contacts you wish to calculateREFERENCE189=0.56584900A reference value for a given contact, by default is 0WEIGHT189=1.0A weight value for a given contact, by default is 1SWITCH189={RATIONAL R_0=0.422031 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS190=770,1378the atoms involved in each of the contacts you wish to calculateREFERENCE190=0.43499100A reference value for a given contact, by default is 0WEIGHT190=1.0A weight value for a given contact, by default is 1SWITCH190={RATIONAL R_0=0.379983 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS191=784,1378the atoms involved in each of the contacts you wish to calculateREFERENCE191=0.68489900A reference value for a given contact, by default is 0WEIGHT191=1.0A weight value for a given contact, by default is 1SWITCH191={RATIONAL R_0=0.430215 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS192=808,847the atoms involved in each of the contacts you wish to calculateREFERENCE192=0.30458100A reference value for a given contact, by default is 0WEIGHT192=1.0A weight value for a given contact, by default is 1SWITCH192={RATIONAL R_0=0.493034 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS193=811,1348the atoms involved in each of the contacts you wish to calculateREFERENCE193=0.17640300A reference value for a given contact, by default is 0WEIGHT193=1.0A weight value for a given contact, by default is 1SWITCH193={RATIONAL R_0=0.339984 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS194=847,2630the atoms involved in each of the contacts you wish to calculateREFERENCE194=0.21049500A reference value for a given contact, by default is 0WEIGHT194=1.0A weight value for a given contact, by default is 1SWITCH194={RATIONAL R_0=0.367704 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS195=847,2646the atoms involved in each of the contacts you wish to calculateREFERENCE195=0.47602600A reference value for a given contact, by default is 0WEIGHT195=1.0A weight value for a given contact, by default is 1SWITCH195={RATIONAL R_0=0.344968 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS196=850,2646the atoms involved in each of the contacts you wish to calculateREFERENCE196=0.53811900A reference value for a given contact, by default is 0WEIGHT196=1.0A weight value for a given contact, by default is 1SWITCH196={RATIONAL R_0=0.370228 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS197=852,894the atoms involved in each of the contacts you wish to calculateREFERENCE197=0.70321300A reference value for a given contact, by default is 0WEIGHT197=1.0A weight value for a given contact, by default is 1SWITCH197={RATIONAL R_0=0.401232 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS198=858,894the atoms involved in each of the contacts you wish to calculateREFERENCE198=0.75949500A reference value for a given contact, by default is 0WEIGHT198=1.0A weight value for a given contact, by default is 1SWITCH198={RATIONAL R_0=0.395511 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS199=877,945the atoms involved in each of the contacts you wish to calculateREFERENCE199=0.58811500A reference value for a given contact, by default is 0WEIGHT199=1.0A weight value for a given contact, by default is 1SWITCH199={RATIONAL R_0=0.387671 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS200=904,921the atoms involved in each of the contacts you wish to calculateREFERENCE200=0.54986500A reference value for a given contact, by default is 0WEIGHT200=1.0A weight value for a given contact, by default is 1SWITCH200={RATIONAL R_0=0.384922 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS201=909,1337the atoms involved in each of the contacts you wish to calculateREFERENCE201=0.12252100A reference value for a given contact, by default is 0WEIGHT201=1.0A weight value for a given contact, by default is 1SWITCH201={RATIONAL R_0=0.369770 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS202=918,960the atoms involved in each of the contacts you wish to calculateREFERENCE202=0.77406900A reference value for a given contact, by default is 0WEIGHT202=1.0A weight value for a given contact, by default is 1SWITCH202={RATIONAL R_0=0.393239 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS203=918,979the atoms involved in each of the contacts you wish to calculateREFERENCE203=0.65860900A reference value for a given contact, by default is 0WEIGHT203=1.0A weight value for a given contact, by default is 1SWITCH203={RATIONAL R_0=0.389125 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS204=996,1035the atoms involved in each of the contacts you wish to calculateREFERENCE204=0.48136400A reference value for a given contact, by default is 0WEIGHT204=1.0A weight value for a given contact, by default is 1SWITCH204={RATIONAL R_0=0.392605 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS205=1005,1035the atoms involved in each of the contacts you wish to calculateREFERENCE205=0.49711600A reference value for a given contact, by default is 0WEIGHT205=1.0A weight value for a given contact, by default is 1SWITCH205={RATIONAL R_0=0.294511 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS206=1033,1089the atoms involved in each of the contacts you wish to calculateREFERENCE206=0.50695800A reference value for a given contact, by default is 0WEIGHT206=1.0A weight value for a given contact, by default is 1SWITCH206={RATIONAL R_0=0.398811 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS207=1110,1210the atoms involved in each of the contacts you wish to calculateREFERENCE207=0.53610600A reference value for a given contact, by default is 0WEIGHT207=1.0A weight value for a given contact, by default is 1SWITCH207={RATIONAL R_0=0.391496 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS208=1121,1147the atoms involved in each of the contacts you wish to calculateREFERENCE208=0.35062100A reference value for a given contact, by default is 0WEIGHT208=1.0A weight value for a given contact, by default is 1SWITCH208={RATIONAL R_0=0.432135 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS209=1121,1194the atoms involved in each of the contacts you wish to calculateREFERENCE209=0.40318800A reference value for a given contact, by default is 0WEIGHT209=1.0A weight value for a given contact, by default is 1SWITCH209={RATIONAL R_0=0.497544 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS210=1161,2458the atoms involved in each of the contacts you wish to calculateREFERENCE210=0.66382500A reference value for a given contact, by default is 0WEIGHT210=1.0A weight value for a given contact, by default is 1SWITCH210={RATIONAL R_0=0.493343 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS211=1199,2502the atoms involved in each of the contacts you wish to calculateREFERENCE211=0.49978900A reference value for a given contact, by default is 0WEIGHT211=1.0A weight value for a given contact, by default is 1SWITCH211={RATIONAL R_0=0.420819 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS212=1229,1433the atoms involved in each of the contacts you wish to calculateREFERENCE212=0.60411900A reference value for a given contact, by default is 0WEIGHT212=1.0A weight value for a given contact, by default is 1SWITCH212={RATIONAL R_0=0.475544 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS213=1234,1274the atoms involved in each of the contacts you wish to calculateREFERENCE213=0.55782100A reference value for a given contact, by default is 0WEIGHT213=1.0A weight value for a given contact, by default is 1SWITCH213={RATIONAL R_0=0.398424 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS214=1304,1362the atoms involved in each of the contacts you wish to calculateREFERENCE214=0.65136200A reference value for a given contact, by default is 0WEIGHT214=1.0A weight value for a given contact, by default is 1SWITCH214={RATIONAL R_0=0.415449 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS215=1307,1362the atoms involved in each of the contacts you wish to calculateREFERENCE215=0.62719500A reference value for a given contact, by default is 0WEIGHT215=1.0A weight value for a given contact, by default is 1SWITCH215={RATIONAL R_0=0.358007 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS216=1307,1365the atoms involved in each of the contacts you wish to calculateREFERENCE216=0.61465600A reference value for a given contact, by default is 0WEIGHT216=1.0A weight value for a given contact, by default is 1SWITCH216={RATIONAL R_0=0.472557 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS217=1488,2361the atoms involved in each of the contacts you wish to calculateREFERENCE217=0.56273700A reference value for a given contact, by default is 0WEIGHT217=1.0A weight value for a given contact, by default is 1SWITCH217={RATIONAL R_0=0.397081 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS218=1519,2347the atoms involved in each of the contacts you wish to calculateREFERENCE218=0.67291500A reference value for a given contact, by default is 0WEIGHT218=1.0A weight value for a given contact, by default is 1SWITCH218={RATIONAL R_0=0.411915 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS219=1541,2347the atoms involved in each of the contacts you wish to calculateREFERENCE219=0.72968600A reference value for a given contact, by default is 0WEIGHT219=1.0A weight value for a given contact, by default is 1SWITCH219={RATIONAL R_0=0.391293 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS220=1576,2264the atoms involved in each of the contacts you wish to calculateREFERENCE220=0.46473900A reference value for a given contact, by default is 0WEIGHT220=1.0A weight value for a given contact, by default is 1SWITCH220={RATIONAL R_0=0.401100 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS221=1576,2269the atoms involved in each of the contacts you wish to calculateREFERENCE221=0.58360700A reference value for a given contact, by default is 0WEIGHT221=1.0A weight value for a given contact, by default is 1SWITCH221={RATIONAL R_0=0.380728 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS222=1605,1668the atoms involved in each of the contacts you wish to calculateREFERENCE222=0.50500300A reference value for a given contact, by default is 0WEIGHT222=1.0A weight value for a given contact, by default is 1SWITCH222={RATIONAL R_0=0.404679 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS223=1623,1668the atoms involved in each of the contacts you wish to calculateREFERENCE223=0.62116100A reference value for a given contact, by default is 0WEIGHT223=1.0A weight value for a given contact, by default is 1SWITCH223={RATIONAL R_0=0.378900 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS224=1639,1698the atoms involved in each of the contacts you wish to calculateREFERENCE224=0.51659100A reference value for a given contact, by default is 0WEIGHT224=1.0A weight value for a given contact, by default is 1SWITCH224={RATIONAL R_0=0.342535 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS225=1642,3420the atoms involved in each of the contacts you wish to calculateREFERENCE225=0.50857300A reference value for a given contact, by default is 0WEIGHT225=1.0A weight value for a given contact, by default is 1SWITCH225={RATIONAL R_0=0.431326 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS226=1695,1720the atoms involved in each of the contacts you wish to calculateREFERENCE226=0.63059600A reference value for a given contact, by default is 0WEIGHT226=1.0A weight value for a given contact, by default is 1SWITCH226={RATIONAL R_0=0.412401 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS227=1695,1734the atoms involved in each of the contacts you wish to calculateREFERENCE227=0.62166900A reference value for a given contact, by default is 0WEIGHT227=1.0A weight value for a given contact, by default is 1SWITCH227={RATIONAL R_0=0.371065 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS228=1748,1802the atoms involved in each of the contacts you wish to calculateREFERENCE228=0.53510500A reference value for a given contact, by default is 0WEIGHT228=1.0A weight value for a given contact, by default is 1SWITCH228={RATIONAL R_0=0.412821 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS229=1800,1861the atoms involved in each of the contacts you wish to calculateREFERENCE229=0.34675300A reference value for a given contact, by default is 0WEIGHT229=1.0A weight value for a given contact, by default is 1SWITCH229={RATIONAL R_0=0.419243 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS230=1818,1875the atoms involved in each of the contacts you wish to calculateREFERENCE230=0.53404400A reference value for a given contact, by default is 0WEIGHT230=1.0A weight value for a given contact, by default is 1SWITCH230={RATIONAL R_0=0.361354 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS231=1823,3369the atoms involved in each of the contacts you wish to calculateREFERENCE231=0.47121600A reference value for a given contact, by default is 0WEIGHT231=1.0A weight value for a given contact, by default is 1SWITCH231={RATIONAL R_0=0.431700 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS232=1840,1899the atoms involved in each of the contacts you wish to calculateREFERENCE232=0.49829500A reference value for a given contact, by default is 0WEIGHT232=1.0A weight value for a given contact, by default is 1SWITCH232={RATIONAL R_0=0.396991 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS233=1967,4207the atoms involved in each of the contacts you wish to calculateREFERENCE233=0.65373800A reference value for a given contact, by default is 0WEIGHT233=1.0A weight value for a given contact, by default is 1SWITCH233={RATIONAL R_0=0.446513 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS234=1967,4222the atoms involved in each of the contacts you wish to calculateREFERENCE234=0.65796900A reference value for a given contact, by default is 0WEIGHT234=1.0A weight value for a given contact, by default is 1SWITCH234={RATIONAL R_0=0.456926 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS235=2018,4207the atoms involved in each of the contacts you wish to calculateREFERENCE235=0.56905200A reference value for a given contact, by default is 0WEIGHT235=1.0A weight value for a given contact, by default is 1SWITCH235={RATIONAL R_0=0.397327 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS236=2048,2087the atoms involved in each of the contacts you wish to calculateREFERENCE236=0.74160500A reference value for a given contact, by default is 0WEIGHT236=1.0A weight value for a given contact, by default is 1SWITCH236={RATIONAL R_0=0.410743 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS237=2053,3134the atoms involved in each of the contacts you wish to calculateREFERENCE237=0.39959500A reference value for a given contact, by default is 0WEIGHT237=1.0A weight value for a given contact, by default is 1SWITCH237={RATIONAL R_0=0.476496 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS238=2067,2099the atoms involved in each of the contacts you wish to calculateREFERENCE238=0.55895300A reference value for a given contact, by default is 0WEIGHT238=1.0A weight value for a given contact, by default is 1SWITCH238={RATIONAL R_0=0.427766 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS239=2067,2147the atoms involved in each of the contacts you wish to calculateREFERENCE239=0.69832700A reference value for a given contact, by default is 0WEIGHT239=1.0A weight value for a given contact, by default is 1SWITCH239={RATIONAL R_0=0.417219 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS240=2072,4207the atoms involved in each of the contacts you wish to calculateREFERENCE240=0.62450200A reference value for a given contact, by default is 0WEIGHT240=1.0A weight value for a given contact, by default is 1SWITCH240={RATIONAL R_0=0.440093 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS241=2161,3134the atoms involved in each of the contacts you wish to calculateREFERENCE241=0.45864800A reference value for a given contact, by default is 0WEIGHT241=1.0A weight value for a given contact, by default is 1SWITCH241={RATIONAL R_0=0.345591 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS242=2180,2530the atoms involved in each of the contacts you wish to calculateREFERENCE242=0.54999500A reference value for a given contact, by default is 0WEIGHT242=1.0A weight value for a given contact, by default is 1SWITCH242={RATIONAL R_0=0.402950 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS243=2194,2525the atoms involved in each of the contacts you wish to calculateREFERENCE243=0.61022300A reference value for a given contact, by default is 0WEIGHT243=1.0A weight value for a given contact, by default is 1SWITCH243={RATIONAL R_0=0.456296 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS244=2194,2528the atoms involved in each of the contacts you wish to calculateREFERENCE244=0.62072800A reference value for a given contact, by default is 0WEIGHT244=1.0A weight value for a given contact, by default is 1SWITCH244={RATIONAL R_0=0.406951 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS245=2199,2581the atoms involved in each of the contacts you wish to calculateREFERENCE245=0.39463400A reference value for a given contact, by default is 0WEIGHT245=1.0A weight value for a given contact, by default is 1SWITCH245={RATIONAL R_0=0.379160 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS246=2218,2581the atoms involved in each of the contacts you wish to calculateREFERENCE246=0.29737500A reference value for a given contact, by default is 0WEIGHT246=1.0A weight value for a given contact, by default is 1SWITCH246={RATIONAL R_0=0.496511 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS247=2230,2298the atoms involved in each of the contacts you wish to calculateREFERENCE247=0.54829800A reference value for a given contact, by default is 0WEIGHT247=1.0A weight value for a given contact, by default is 1SWITCH247={RATIONAL R_0=0.369200 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS248=2264,3340the atoms involved in each of the contacts you wish to calculateREFERENCE248=0.47809700A reference value for a given contact, by default is 0WEIGHT248=1.0A weight value for a given contact, by default is 1SWITCH248={RATIONAL R_0=0.363816 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS249=2525,2557the atoms involved in each of the contacts you wish to calculateREFERENCE249=0.17431200A reference value for a given contact, by default is 0WEIGHT249=1.0A weight value for a given contact, by default is 1SWITCH249={RATIONAL R_0=0.313231 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS250=2552,2591the atoms involved in each of the contacts you wish to calculateREFERENCE250=0.51668700A reference value for a given contact, by default is 0WEIGHT250=1.0A weight value for a given contact, by default is 1SWITCH250={RATIONAL R_0=0.325301 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS251=2576,2613the atoms involved in each of the contacts you wish to calculateREFERENCE251=0.67679700A reference value for a given contact, by default is 0WEIGHT251=1.0A weight value for a given contact, by default is 1SWITCH251={RATIONAL R_0=0.353822 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS252=2581,2658the atoms involved in each of the contacts you wish to calculateREFERENCE252=0.45175200A reference value for a given contact, by default is 0WEIGHT252=1.0A weight value for a given contact, by default is 1SWITCH252={RATIONAL R_0=0.443921 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS253=2586,2632the atoms involved in each of the contacts you wish to calculateREFERENCE253=0.54933300A reference value for a given contact, by default is 0WEIGHT253=1.0A weight value for a given contact, by default is 1SWITCH253={RATIONAL R_0=0.368441 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS254=2586,2658the atoms involved in each of the contacts you wish to calculateREFERENCE254=0.37124600A reference value for a given contact, by default is 0WEIGHT254=1.0A weight value for a given contact, by default is 1SWITCH254={RATIONAL R_0=0.359262 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS255=2632,2658the atoms involved in each of the contacts you wish to calculateREFERENCE255=0.55135400A reference value for a given contact, by default is 0WEIGHT255=1.0A weight value for a given contact, by default is 1SWITCH255={RATIONAL R_0=0.427434 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS256=2653,2683the atoms involved in each of the contacts you wish to calculateREFERENCE256=0.72592300A reference value for a given contact, by default is 0WEIGHT256=1.0A weight value for a given contact, by default is 1SWITCH256={RATIONAL R_0=0.402159 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS257=2658,2807the atoms involved in each of the contacts you wish to calculateREFERENCE257=0.19060600A reference value for a given contact, by default is 0WEIGHT257=1.0A weight value for a given contact, by default is 1SWITCH257={RATIONAL R_0=0.427594 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS258=2663,2807the atoms involved in each of the contacts you wish to calculateREFERENCE258=0.21119500A reference value for a given contact, by default is 0WEIGHT258=1.0A weight value for a given contact, by default is 1SWITCH258={RATIONAL R_0=0.467254 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS259=2715,2751the atoms involved in each of the contacts you wish to calculateREFERENCE259=0.69574800A reference value for a given contact, by default is 0WEIGHT259=1.0A weight value for a given contact, by default is 1SWITCH259={RATIONAL R_0=0.456536 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS260=2778,2807the atoms involved in each of the contacts you wish to calculateREFERENCE260=0.20561900A reference value for a given contact, by default is 0WEIGHT260=1.0A weight value for a given contact, by default is 1SWITCH260={RATIONAL R_0=0.466673 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS261=2845,2864the atoms involved in each of the contacts you wish to calculateREFERENCE261=0.28845900A reference value for a given contact, by default is 0WEIGHT261=1.0A weight value for a given contact, by default is 1SWITCH261={RATIONAL R_0=0.408620 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS262=2859,2905the atoms involved in each of the contacts you wish to calculateREFERENCE262=0.20118800A reference value for a given contact, by default is 0WEIGHT262=1.0A weight value for a given contact, by default is 1SWITCH262={RATIONAL R_0=0.407147 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS263=2862,2929the atoms involved in each of the contacts you wish to calculateREFERENCE263=0.42976400A reference value for a given contact, by default is 0WEIGHT263=1.0A weight value for a given contact, by default is 1SWITCH263={RATIONAL R_0=0.398021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS264=2878,2929the atoms involved in each of the contacts you wish to calculateREFERENCE264=0.34064900A reference value for a given contact, by default is 0WEIGHT264=1.0A weight value for a given contact, by default is 1SWITCH264={RATIONAL R_0=0.326322 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS265=2878,2941the atoms involved in each of the contacts you wish to calculateREFERENCE265=0.59203800A reference value for a given contact, by default is 0WEIGHT265=1.0A weight value for a given contact, by default is 1SWITCH265={RATIONAL R_0=0.426514 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS266=2946,3168the atoms involved in each of the contacts you wish to calculateREFERENCE266=0.66071300A reference value for a given contact, by default is 0WEIGHT266=1.0A weight value for a given contact, by default is 1SWITCH266={RATIONAL R_0=0.410012 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS267=2954,3001the atoms involved in each of the contacts you wish to calculateREFERENCE267=0.50017800A reference value for a given contact, by default is 0WEIGHT267=1.0A weight value for a given contact, by default is 1SWITCH267={RATIONAL R_0=0.414180 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS268=2970,3001the atoms involved in each of the contacts you wish to calculateREFERENCE268=0.67682000A reference value for a given contact, by default is 0WEIGHT268=1.0A weight value for a given contact, by default is 1SWITCH268={RATIONAL R_0=0.364088 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS269=2988,3094the atoms involved in each of the contacts you wish to calculateREFERENCE269=0.59263500A reference value for a given contact, by default is 0WEIGHT269=1.0A weight value for a given contact, by default is 1SWITCH269={RATIONAL R_0=0.330221 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS270=3163,4119the atoms involved in each of the contacts you wish to calculateREFERENCE270=0.43986500A reference value for a given contact, by default is 0WEIGHT270=1.0A weight value for a given contact, by default is 1SWITCH270={RATIONAL R_0=0.492596 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS271=3261,3988the atoms involved in each of the contacts you wish to calculateREFERENCE271=0.60256000A reference value for a given contact, by default is 0WEIGHT271=1.0A weight value for a given contact, by default is 1SWITCH271={RATIONAL R_0=0.478725 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS272=3374,3803the atoms involved in each of the contacts you wish to calculateREFERENCE272=0.58632100A reference value for a given contact, by default is 0WEIGHT272=1.0A weight value for a given contact, by default is 1SWITCH272={RATIONAL R_0=0.415775 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS273=3443,3495the atoms involved in each of the contacts you wish to calculateREFERENCE273=0.68983500A reference value for a given contact, by default is 0WEIGHT273=1.0A weight value for a given contact, by default is 1SWITCH273={RATIONAL R_0=0.439168 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS274=3547,3573the atoms involved in each of the contacts you wish to calculateREFERENCE274=0.58529400A reference value for a given contact, by default is 0WEIGHT274=1.0A weight value for a given contact, by default is 1SWITCH274={RATIONAL R_0=0.349573 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS275=3613,3667the atoms involved in each of the contacts you wish to calculateREFERENCE275=0.70322800A reference value for a given contact, by default is 0WEIGHT275=1.0A weight value for a given contact, by default is 1SWITCH275={RATIONAL R_0=0.375187 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS276=3624,3682the atoms involved in each of the contacts you wish to calculateREFERENCE276=0.53485700A reference value for a given contact, by default is 0WEIGHT276=1.0A weight value for a given contact, by default is 1SWITCH276={RATIONAL R_0=0.325805 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS277=3629,3711the atoms involved in each of the contacts you wish to calculateREFERENCE277=0.71280200A reference value for a given contact, by default is 0WEIGHT277=1.0A weight value for a given contact, by default is 1SWITCH277={RATIONAL R_0=0.423279 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS278=3629,3721the atoms involved in each of the contacts you wish to calculateREFERENCE278=0.38906700A reference value for a given contact, by default is 0WEIGHT278=1.0A weight value for a given contact, by default is 1SWITCH278={RATIONAL R_0=0.487427 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS279=3646,3721the atoms involved in each of the contacts you wish to calculateREFERENCE279=0.41934200A reference value for a given contact, by default is 0WEIGHT279=1.0A weight value for a given contact, by default is 1SWITCH279={RATIONAL R_0=0.351068 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS280=3870,3919the atoms involved in each of the contacts you wish to calculateREFERENCE280=0.65964200A reference value for a given contact, by default is 0WEIGHT280=1.0A weight value for a given contact, by default is 1SWITCH280={RATIONAL R_0=0.415233 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS281=3938,3993the atoms involved in each of the contacts you wish to calculateREFERENCE281=0.52383000A reference value for a given contact, by default is 0WEIGHT281=1.0A weight value for a given contact, by default is 1SWITCH281={RATIONAL R_0=0.395548 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS282=4026,4066the atoms involved in each of the contacts you wish to calculateREFERENCE282=0.69910900A reference value for a given contact, by default is 0WEIGHT282=1.0A weight value for a given contact, by default is 1SWITCH282={RATIONAL R_0=0.368547 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS283=4066,4136the atoms involved in each of the contacts you wish to calculateREFERENCE283=0.35522200A reference value for a given contact, by default is 0WEIGHT283=1.0A weight value for a given contact, by default is 1SWITCH283={RATIONAL R_0=0.482648 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS284=4109,4136the atoms involved in each of the contacts you wish to calculateREFERENCE284=0.67740500A reference value for a given contact, by default is 0WEIGHT284=1.0A weight value for a given contact, by default is 1SWITCH284={RATIONAL R_0=0.378369 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS285=2738,863the atoms involved in each of the contacts you wish to calculateREFERENCE285=0.57883800A reference value for a given contact, by default is 0WEIGHT285=1.0A weight value for a given contact, by default is 1SWITCH285={RATIONAL R_0=0.378612 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS286=2739,866the atoms involved in each of the contacts you wish to calculateREFERENCE286=0.56591500A reference value for a given contact, by default is 0WEIGHT286=1.0A weight value for a given contact, by default is 1SWITCH286={RATIONAL R_0=0.364686 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS287=2741,860the atoms involved in each of the contacts you wish to calculateREFERENCE287=0.54609100A reference value for a given contact, by default is 0WEIGHT287=1.0A weight value for a given contact, by default is 1SWITCH287={RATIONAL R_0=0.360473 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS288=2741,857the atoms involved in each of the contacts you wish to calculateREFERENCE288=0.47081300A reference value for a given contact, by default is 0WEIGHT288=1.0A weight value for a given contact, by default is 1SWITCH288={RATIONAL R_0=0.387414 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS289=2744,846the atoms involved in each of the contacts you wish to calculateREFERENCE289=0.58400100A reference value for a given contact, by default is 0WEIGHT289=1.0A weight value for a given contact, by default is 1SWITCH289={RATIONAL R_0=0.324180 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS290=2744,850the atoms involved in each of the contacts you wish to calculateREFERENCE290=0.46331100A reference value for a given contact, by default is 0WEIGHT290=1.0A weight value for a given contact, by default is 1SWITCH290={RATIONAL R_0=0.341753 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS291=2744,840the atoms involved in each of the contacts you wish to calculateREFERENCE291=0.32952700A reference value for a given contact, by default is 0WEIGHT291=1.0A weight value for a given contact, by default is 1SWITCH291={RATIONAL R_0=0.448118 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS292=2744,833the atoms involved in each of the contacts you wish to calculateREFERENCE292=0.43532300A reference value for a given contact, by default is 0WEIGHT292=1.0A weight value for a given contact, by default is 1SWITCH292={RATIONAL R_0=0.473714 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS293=2746,860the atoms involved in each of the contacts you wish to calculateREFERENCE293=0.74589700A reference value for a given contact, by default is 0WEIGHT293=1.0A weight value for a given contact, by default is 1SWITCH293={RATIONAL R_0=0.389572 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS294=1016,889the atoms involved in each of the contacts you wish to calculateREFERENCE294=0.63492700A reference value for a given contact, by default is 0WEIGHT294=3.0A weight value for a given contact, by default is 1SWITCH294={RATIONAL R_0=0.394269 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS295=2603,1016the atoms involved in each of the contacts you wish to calculateREFERENCE295=0.57235533A reference value for a given contact, by default is 0WEIGHT295=3.0A weight value for a given contact, by default is 1SWITCH295={RATIONAL R_0=0.324373 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS296=2674,2210the atoms involved in each of the contacts you wish to calculateREFERENCE296=0.54884433A reference value for a given contact, by default is 0WEIGHT296=3.0A weight value for a given contact, by default is 1SWITCH296={RATIONAL R_0=0.376125 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS297=2689,889the atoms involved in each of the contacts you wish to calculateREFERENCE297=0.04747800A reference value for a given contact, by default is 0WEIGHT297=3.0A weight value for a given contact, by default is 1SWITCH297={RATIONAL R_0=0.309718 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS298=2689,2603the atoms involved in each of the contacts you wish to calculateREFERENCE298=0.04750400A reference value for a given contact, by default is 0WEIGHT298=3.0A weight value for a given contact, by default is 1SWITCH298={RATIONAL R_0=0.392758 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS299=3067,2674the atoms involved in each of the contacts you wish to calculateREFERENCE299=0.64449900A reference value for a given contact, by default is 0WEIGHT299=3.0A weight value for a given contact, by default is 1SWITCH299={RATIONAL R_0=0.455991 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS300=819,254the atoms involved in each of the contacts you wish to calculateREFERENCE300=0.02644233A reference value for a given contact, by default is 0WEIGHT300=3.0A weight value for a given contact, by default is 1SWITCH300={RATIONAL R_0=0.382574 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS301=951,889the atoms involved in each of the contacts you wish to calculateREFERENCE301=0.04497833A reference value for a given contact, by default is 0WEIGHT301=3.0A weight value for a given contact, by default is 1SWITCH301={RATIONAL R_0=0.295388 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS302=951,800the atoms involved in each of the contacts you wish to calculateREFERENCE302=0.00086733A reference value for a given contact, by default is 0WEIGHT302=3.0A weight value for a given contact, by default is 1SWITCH302={RATIONAL R_0=0.377431 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS303=1001,935the atoms involved in each of the contacts you wish to calculateREFERENCE303=0.00407000A reference value for a given contact, by default is 0WEIGHT303=3.0A weight value for a given contact, by default is 1SWITCH303={RATIONAL R_0=0.314403 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS304=2710,2078the atoms involved in each of the contacts you wish to calculateREFERENCE304=0.00048433A reference value for a given contact, by default is 0WEIGHT304=3.0A weight value for a given contact, by default is 1SWITCH304={RATIONAL R_0=0.361062 NN=6 MM=10}The switching functions to use for each of the contacts in your mapLABEL=cmap_inactivea label for the action so that its output can be referenced in the input to other actionsCMDIST... CONTACTMAP # --- End of included input --- # Confine the explored space The CONTACTMAP action with label cmap_inactive calculates the following quantities:calculate the distance with respect to the provided reference contact maplwall:
Quantity Description cmap_inactive.contact By not using SUM or CMDIST each contact will be stored in a component LOWER_WALLSDefines a wall for the value of one or more collective variables, More detailsARG=dthe arguments on which the bias is actingAT=-1.5the positions of the wallKAPPA=4000.0 The LOWER_WALLS action with label lwall calculates the following quantities:the force constant for the walluwall:
Quantity Description lwall.bias the instantaneous value of the bias potential lwall.force2 the instantaneous value of the squared force due to this bias potential UPPER_WALLSDefines a wall for the value of one or more collective variables, More detailsARG=cmap_active,cmap_inactive,dthe arguments on which the bias is actingAT=65,65,2.5the positions of the wallKAPPA=3500.0,3500.0,4000.0the force constant for the wall
# Gaussians from an initial metaD sim where the energy was biased # will be loaded to perform the second metaD in the WTE The UPPER_WALLS action with label uwall calculates the following quantities:ene:
Quantity Description uwall.bias the instantaneous value of the bias potential uwall.force2 the instantaneous value of the squared force due to this bias potential ENERGYThe ENERGY action with label ene calculates somethingCalculate the total potential energy of the simulation box. More detailsMETAD...Used to performed metadynamics on one or more collective variables. More detailsLABEL=wtea label for the action so that its output can be referenced in the input to other actionsARG=enethe input for this action is the scalar output from one or more other actionsPACE=1000000the frequency for hill additionHEIGHT=2the heights of the Gaussian hillsSIGMA=1100 # Deposit a Gaussian to the potential energy every 2 nsthe widths of the Gaussian hillsFILE=HILLS_PTWEa file in which the list of added hills is storedBIASFACTOR=15use well tempered metadynamics and use this bias factorTEMP=the system temperature - this is only needed if you are doing well-tempered metadynamics@replicas:300,305,310,318,326,335,344,354,363,375,382 ... METADThis keyword specifies that different replicas have different values for this quantity. See here for more details.
# Activate metaD on the rest of the CVs The METAD action with label wte calculates the following quantities:
Quantity Description wte.bias the instantaneous value of the bias potential METAD...Used to performed metadynamics on one or more collective variables. This action has hidden defaults. More detailsLABEL=metaa label for the action so that its output can be referenced in the input to other actionsARG=cmap_active,cmap_inactive,dthe input for this action is the scalar output from one or more other actionsHEIGHT=3.0the heights of the Gaussian hillsSIGMA=0.5,0.5,0.15the widths of the Gaussian hillsPACE=500the frequency for hill additionGRID_MIN=0,0,-2the lower bounds for the gridGRID_MAX=70,70,3the upper bounds for the gridGRID_SPACING=0.25,0.25,0.075the approximate grid spacing (to be used as an alternative or together with GRID_BIN)BIASFACTOR=10use well tempered metadynamics and use this bias factorTEMP=the system temperature - this is only needed if you are doing well-tempered metadynamics@replicas:300,305,310,318,326,335,344,354,363,375,382 ... METAD The METAD action with label meta calculates the following quantities:This keyword specifies that different replicas have different values for this quantity. See here for more details.
Quantity Description meta.bias the instantaneous value of the bias potential METAD...Used to performed metadynamics on one or more collective variables. This action uses the defaults shown here. More detailsLABEL=metaa label for the action so that its output can be referenced in the input to other actionsARG=cmap_active,cmap_inactive,dthe input for this action is the scalar output from one or more other actionsHEIGHT=3.0the heights of the Gaussian hillsSIGMA=0.5,0.5,0.15the widths of the Gaussian hillsPACE=500the frequency for hill additionGRID_MIN=0,0,-2the lower bounds for the gridGRID_MAX=70,70,3the upper bounds for the gridGRID_SPACING=0.25,0.25,0.075the approximate grid spacing (to be used as an alternative or together with GRID_BIN)BIASFACTOR=10use well tempered metadynamics and use this bias factorTEMP=the system temperature - this is only needed if you are doing well-tempered metadynamics@replicas:300,305,310,318,326,335,344,354,363,375,382This keyword specifies that different replicas have different values for this quantity. See here for more details.FILE=HILLS ... METADa file in which the list of added hills is storedPrint quantities to a file. More detailsARGthe input for this action is the scalar output from one or more other actionsSTRIDE=500the frequency with which the quantities of interest should be outputFILE=COLVARthe name of the file on which to output these quantitiesFMT=%8.4fthe format that should be used to output real numbers