Project ID: plumID:21.027
Source: delE746-A750/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=npt_del.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=1-4634 # 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)the atoms that make up a molecule that you wish to align
K745_E762:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=745,933 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=745,2438the 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_del.dat # The command: # INCLUDE FILE=cmap_active_del.dat # ensures PLUMED loads the contents of the file called cmap_active_del.dat # The contents of this file are shown below (click the red comment to hide them). The INCLUDE action with label cmap_active_del.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=2431,933the atoms involved in each of the contacts you wish to calculateREFERENCE1=0.811A reference value for a given contact, by default is 0WEIGHT1=1A weight value for a given contact, by default is 1SWITCH1={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS2=2438,933the atoms involved in each of the contacts you wish to calculateREFERENCE2=0.884A reference value for a given contact, by default is 0WEIGHT2=3A weight value for a given contact, by default is 1SWITCH2={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS3=2438,2463the atoms involved in each of the contacts you wish to calculateREFERENCE3=0.879A reference value for a given contact, by default is 0WEIGHT3=1A weight value for a given contact, by default is 1SWITCH3={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS4=2438,2465the atoms involved in each of the contacts you wish to calculateREFERENCE4=0.737A reference value for a given contact, by default is 0WEIGHT4=1A weight value for a given contact, by default is 1SWITCH4={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS5=2442,933the atoms involved in each of the contacts you wish to calculateREFERENCE5=0.769A reference value for a given contact, by default is 0WEIGHT5=1A weight value for a given contact, by default is 1SWITCH5={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS6=2443,937the atoms involved in each of the contacts you wish to calculateREFERENCE6=0.824A reference value for a given contact, by default is 0WEIGHT6=1A weight value for a given contact, by default is 1SWITCH6={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS7=2443,973the atoms involved in each of the contacts you wish to calculateREFERENCE7=0.775A reference value for a given contact, by default is 0WEIGHT7=1A weight value for a given contact, by default is 1SWITCH7={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS8=2450,973the atoms involved in each of the contacts you wish to calculateREFERENCE8=0.851A reference value for a given contact, by default is 0WEIGHT8=1A weight value for a given contact, by default is 1SWITCH8={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS9=2450,2498the atoms involved in each of the contacts you wish to calculateREFERENCE9=0.738A reference value for a given contact, by default is 0WEIGHT9=1A weight value for a given contact, by default is 1SWITCH9={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS10=2462,973the atoms involved in each of the contacts you wish to calculateREFERENCE10=0.728A reference value for a given contact, by default is 0WEIGHT10=1A weight value for a given contact, by default is 1SWITCH10={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS11=2462,2491the atoms involved in each of the contacts you wish to calculateREFERENCE11=0.998A reference value for a given contact, by default is 0WEIGHT11=1A weight value for a given contact, by default is 1SWITCH11={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS12=2463,868the atoms involved in each of the contacts you wish to calculateREFERENCE12=0.104A reference value for a given contact, by default is 0WEIGHT12=1A weight value for a given contact, by default is 1SWITCH12={RATIONAL R_0=0.426}The switching functions to use for each of the contacts in your mapATOMS13=2463,933the atoms involved in each of the contacts you wish to calculateREFERENCE13=0.993A reference value for a given contact, by default is 0WEIGHT13=1A weight value for a given contact, by default is 1SWITCH13={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS14=2465,868the atoms involved in each of the contacts you wish to calculateREFERENCE14=0.832A reference value for a given contact, by default is 0WEIGHT14=1A weight value for a given contact, by default is 1SWITCH14={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS15=2469,868the atoms involved in each of the contacts you wish to calculateREFERENCE15=0.943A reference value for a given contact, by default is 0WEIGHT15=1A weight value for a given contact, by default is 1SWITCH15={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS16=2469,2515the atoms involved in each of the contacts you wish to calculateREFERENCE16=0.959A reference value for a given contact, by default is 0WEIGHT16=1A weight value for a given contact, by default is 1SWITCH16={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS17=2470,2515the atoms involved in each of the contacts you wish to calculateREFERENCE17=0.669A reference value for a given contact, by default is 0WEIGHT17=1A weight value for a given contact, by default is 1SWITCH17={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS18=2470,2741the atoms involved in each of the contacts you wish to calculateREFERENCE18=0.600A reference value for a given contact, by default is 0WEIGHT18=1A weight value for a given contact, by default is 1SWITCH18={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS19=2477,2127the atoms involved in each of the contacts you wish to calculateREFERENCE19=0.974A reference value for a given contact, by default is 0WEIGHT19=1A weight value for a given contact, by default is 1SWITCH19={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS20=2477,2135the atoms involved in each of the contacts you wish to calculateREFERENCE20=0.913A reference value for a given contact, by default is 0WEIGHT20=1A weight value for a given contact, by default is 1SWITCH20={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS21=2477,2136the atoms involved in each of the contacts you wish to calculateREFERENCE21=0.962A reference value for a given contact, by default is 0WEIGHT21=1A weight value for a given contact, by default is 1SWITCH21={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS22=2477,2143the atoms involved in each of the contacts you wish to calculateREFERENCE22=0.952A reference value for a given contact, by default is 0WEIGHT22=1A weight value for a given contact, by default is 1SWITCH22={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS23=2477,2515the atoms involved in each of the contacts you wish to calculateREFERENCE23=0.503A reference value for a given contact, by default is 0WEIGHT23=1A weight value for a given contact, by default is 1SWITCH23={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS24=2477,2741the atoms involved in each of the contacts you wish to calculateREFERENCE24=0.942A reference value for a given contact, by default is 0WEIGHT24=1A weight value for a given contact, by default is 1SWITCH24={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS25=2477,2762the atoms involved in each of the contacts you wish to calculateREFERENCE25=0.846A reference value for a given contact, by default is 0WEIGHT25=1A weight value for a given contact, by default is 1SWITCH25={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS26=2488,2127the atoms involved in each of the contacts you wish to calculateREFERENCE26=0.981A reference value for a given contact, by default is 0WEIGHT26=1A weight value for a given contact, by default is 1SWITCH26={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS27=2488,2515the atoms involved in each of the contacts you wish to calculateREFERENCE27=0.992A reference value for a given contact, by default is 0WEIGHT27=1A weight value for a given contact, by default is 1SWITCH27={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS28=2489,2067the atoms involved in each of the contacts you wish to calculateREFERENCE28=0.471A reference value for a given contact, by default is 0WEIGHT28=1A weight value for a given contact, by default is 1SWITCH28={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS29=2491,2067the atoms involved in each of the contacts you wish to calculateREFERENCE29=0.952A reference value for a given contact, by default is 0WEIGHT29=1A weight value for a given contact, by default is 1SWITCH29={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS30=2491,2094the atoms involved in each of the contacts you wish to calculateREFERENCE30=0.996A reference value for a given contact, by default is 0WEIGHT30=1A weight value for a given contact, by default is 1SWITCH30={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS31=2491,2095the atoms involved in each of the contacts you wish to calculateREFERENCE31=0.282A reference value for a given contact, by default is 0WEIGHT31=1A weight value for a given contact, by default is 1SWITCH31={RATIONAL R_0=0.426}The switching functions to use for each of the contacts in your mapATOMS32=2498,2067the atoms involved in each of the contacts you wish to calculateREFERENCE32=0.633A reference value for a given contact, by default is 0WEIGHT32=1A weight value for a given contact, by default is 1SWITCH32={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS33=2499,2059the atoms involved in each of the contacts you wish to calculateREFERENCE33=0.798A reference value for a given contact, by default is 0WEIGHT33=1A weight value for a given contact, by default is 1SWITCH33={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS34=2499,2067the atoms involved in each of the contacts you wish to calculateREFERENCE34=0.980A reference value for a given contact, by default is 0WEIGHT34=1A weight value for a given contact, by default is 1SWITCH34={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS35=2499,2078the atoms involved in each of the contacts you wish to calculateREFERENCE35=0.480A reference value for a given contact, by default is 0WEIGHT35=1A weight value for a given contact, by default is 1SWITCH35={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS36=2499,2083the atoms involved in each of the contacts you wish to calculateREFERENCE36=0.934A reference value for a given contact, by default is 0WEIGHT36=1A weight value for a given contact, by default is 1SWITCH36={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS37=2499,2094the atoms involved in each of the contacts you wish to calculateREFERENCE37=0.986A reference value for a given contact, by default is 0WEIGHT37=1A weight value for a given contact, by default is 1SWITCH37={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS38=2499,2469the atoms involved in each of the contacts you wish to calculateREFERENCE38=0.068A reference value for a given contact, by default is 0WEIGHT38=1A weight value for a given contact, by default is 1SWITCH38={RATIONAL R_0=0.426}The switching functions to use for each of the contacts in your mapATOMS39=2499,2650the atoms involved in each of the contacts you wish to calculateREFERENCE39=0.050A reference value for a given contact, by default is 0WEIGHT39=1A weight value for a given contact, by default is 1SWITCH39={RATIONAL R_0=0.426}The switching functions to use for each of the contacts in your mapATOMS40=2515,2650the atoms involved in each of the contacts you wish to calculateREFERENCE40=0.849A reference value for a given contact, by default is 0WEIGHT40=1A weight value for a given contact, by default is 1SWITCH40={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS41=2520,2060the atoms involved in each of the contacts you wish to calculateREFERENCE41=0.977A reference value for a given contact, by default is 0WEIGHT41=1A weight value for a given contact, by default is 1SWITCH41={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS42=2520,2067the atoms involved in each of the contacts you wish to calculateREFERENCE42=0.990A reference value for a given contact, by default is 0WEIGHT42=1A weight value for a given contact, by default is 1SWITCH42={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS43=2520,2079the atoms involved in each of the contacts you wish to calculateREFERENCE43=0.989A reference value for a given contact, by default is 0WEIGHT43=1A weight value for a given contact, by default is 1SWITCH43={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS44=2520,2083the atoms involved in each of the contacts you wish to calculateREFERENCE44=0.911A reference value for a given contact, by default is 0WEIGHT44=1A weight value for a given contact, by default is 1SWITCH44={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS45=2521,2027the atoms involved in each of the contacts you wish to calculateREFERENCE45=0.217A reference value for a given contact, by default is 0WEIGHT45=1A weight value for a given contact, by default is 1SWITCH45={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS46=2521,2035the atoms involved in each of the contacts you wish to calculateREFERENCE46=0.922A reference value for a given contact, by default is 0WEIGHT46=1A weight value for a given contact, by default is 1SWITCH46={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS47=2521,2059the atoms involved in each of the contacts you wish to calculateREFERENCE47=0.992A reference value for a given contact, by default is 0WEIGHT47=1A weight value for a given contact, by default is 1SWITCH47={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS48=2521,2067the atoms involved in each of the contacts you wish to calculateREFERENCE48=0.958A reference value for a given contact, by default is 0WEIGHT48=1A weight value for a given contact, by default is 1SWITCH48={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS49=2528,2027the atoms involved in each of the contacts you wish to calculateREFERENCE49=0.960A reference value for a given contact, by default is 0WEIGHT49=1A weight value for a given contact, by default is 1SWITCH49={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS50=2528,2035the atoms involved in each of the contacts you wish to calculateREFERENCE50=0.945A reference value for a given contact, by default is 0WEIGHT50=1A weight value for a given contact, by default is 1SWITCH50={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS51=2528,2059the atoms involved in each of the contacts you wish to calculateREFERENCE51=0.942A reference value for a given contact, by default is 0WEIGHT51=1A weight value for a given contact, by default is 1SWITCH51={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS52=2528,2060the atoms involved in each of the contacts you wish to calculateREFERENCE52=0.925A reference value for a given contact, by default is 0WEIGHT52=1A weight value for a given contact, by default is 1SWITCH52={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS53=2528,2067the atoms involved in each of the contacts you wish to calculateREFERENCE53=0.948A reference value for a given contact, by default is 0WEIGHT53=1A weight value for a given contact, by default is 1SWITCH53={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS54=2539,2027the atoms involved in each of the contacts you wish to calculateREFERENCE54=0.507A reference value for a given contact, by default is 0WEIGHT54=1A weight value for a given contact, by default is 1SWITCH54={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS55=2539,2060the atoms involved in each of the contacts you wish to calculateREFERENCE55=0.933A reference value for a given contact, by default is 0WEIGHT55=1A weight value for a given contact, by default is 1SWITCH55={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS56=2539,2067the atoms involved in each of the contacts you wish to calculateREFERENCE56=0.955A reference value for a given contact, by default is 0WEIGHT56=1A weight value for a given contact, by default is 1SWITCH56={RATIONAL R_0=1.257}The switching functions to use for each of the contacts in your mapATOMS57=2540,2051the atoms involved in each of the contacts you wish to calculateREFERENCE57=0.947A reference value for a given contact, by default is 0WEIGHT57=1A weight value for a given contact, by default is 1SWITCH57={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS58=2540,2059the atoms involved in each of the contacts you wish to calculateREFERENCE58=0.999A reference value for a given contact, by default is 0WEIGHT58=1A weight value for a given contact, by default is 1SWITCH58={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS59=2540,2083the atoms involved in each of the contacts you wish to calculateREFERENCE59=0.982A reference value for a given contact, by default is 0WEIGHT59=1A weight value for a given contact, by default is 1SWITCH59={RATIONAL R_0=1.257}The switching functions to use for each of the contacts in your mapATOMS60=2540,2601the atoms involved in each of the contacts you wish to calculateREFERENCE60=0.648A reference value for a given contact, by default is 0WEIGHT60=1A weight value for a given contact, by default is 1SWITCH60={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS61=2540,2605the atoms involved in each of the contacts you wish to calculateREFERENCE61=0.872A reference value for a given contact, by default is 0WEIGHT61=1A weight value for a given contact, by default is 1SWITCH61={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS62=2540,2642the atoms involved in each of the contacts you wish to calculateREFERENCE62=0.662A reference value for a given contact, by default is 0WEIGHT62=1A weight value for a given contact, by default is 1SWITCH62={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS63=2540,3027the atoms involved in each of the contacts you wish to calculateREFERENCE63=0.509A reference value for a given contact, by default is 0WEIGHT63=1A weight value for a given contact, by default is 1SWITCH63={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS64=2547,2051the atoms involved in each of the contacts you wish to calculateREFERENCE64=0.979A reference value for a given contact, by default is 0WEIGHT64=1A weight value for a given contact, by default is 1SWITCH64={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS65=2547,2059the atoms involved in each of the contacts you wish to calculateREFERENCE65=0.996A reference value for a given contact, by default is 0WEIGHT65=1A weight value for a given contact, by default is 1SWITCH65={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS66=2547,2060the atoms involved in each of the contacts you wish to calculateREFERENCE66=0.962A reference value for a given contact, by default is 0WEIGHT66=1A weight value for a given contact, by default is 1SWITCH66={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS67=2547,2079the atoms involved in each of the contacts you wish to calculateREFERENCE67=0.985A reference value for a given contact, by default is 0WEIGHT67=1A weight value for a given contact, by default is 1SWITCH67={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS68=2547,2083the atoms involved in each of the contacts you wish to calculateREFERENCE68=0.957A reference value for a given contact, by default is 0WEIGHT68=1A weight value for a given contact, by default is 1SWITCH68={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS69=2547,2601the atoms involved in each of the contacts you wish to calculateREFERENCE69=0.986A reference value for a given contact, by default is 0WEIGHT69=1A weight value for a given contact, by default is 1SWITCH69={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS70=2547,2605the atoms involved in each of the contacts you wish to calculateREFERENCE70=0.988A reference value for a given contact, by default is 0WEIGHT70=1A weight value for a given contact, by default is 1SWITCH70={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS71=2547,2627the atoms involved in each of the contacts you wish to calculateREFERENCE71=0.919A reference value for a given contact, by default is 0WEIGHT71=1A weight value for a given contact, by default is 1SWITCH71={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS72=2547,2628the atoms involved in each of the contacts you wish to calculateREFERENCE72=0.934A reference value for a given contact, by default is 0WEIGHT72=1A weight value for a given contact, by default is 1SWITCH72={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS73=2547,2642the atoms involved in each of the contacts you wish to calculateREFERENCE73=0.816A reference value for a given contact, by default is 0WEIGHT73=1A weight value for a given contact, by default is 1SWITCH73={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS74=2547,2643the atoms involved in each of the contacts you wish to calculateREFERENCE74=0.969A reference value for a given contact, by default is 0WEIGHT74=1A weight value for a given contact, by default is 1SWITCH74={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS75=2547,3027the atoms involved in each of the contacts you wish to calculateREFERENCE75=0.934A reference value for a given contact, by default is 0WEIGHT75=1A weight value for a given contact, by default is 1SWITCH75={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS76=2558,2051the atoms involved in each of the contacts you wish to calculateREFERENCE76=0.929A reference value for a given contact, by default is 0WEIGHT76=1A weight value for a given contact, by default is 1SWITCH76={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS77=2558,2060the atoms involved in each of the contacts you wish to calculateREFERENCE77=0.866A reference value for a given contact, by default is 0WEIGHT77=1A weight value for a given contact, by default is 1SWITCH77={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS78=2558,2079the atoms involved in each of the contacts you wish to calculateREFERENCE78=0.642A reference value for a given contact, by default is 0WEIGHT78=1A weight value for a given contact, by default is 1SWITCH78={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS79=2559,2051the atoms involved in each of the contacts you wish to calculateREFERENCE79=0.954A reference value for a given contact, by default is 0WEIGHT79=1A weight value for a given contact, by default is 1SWITCH79={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS80=2559,2601the atoms involved in each of the contacts you wish to calculateREFERENCE80=0.998A reference value for a given contact, by default is 0WEIGHT80=1A weight value for a given contact, by default is 1SWITCH80={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS81=2561,2051the atoms involved in each of the contacts you wish to calculateREFERENCE81=0.942A reference value for a given contact, by default is 0WEIGHT81=1A weight value for a given contact, by default is 1SWITCH81={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS82=2565,2051the atoms involved in each of the contacts you wish to calculateREFERENCE82=0.995A reference value for a given contact, by default is 0WEIGHT82=1A weight value for a given contact, by default is 1SWITCH82={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS83=2591,2051the atoms involved in each of the contacts you wish to calculateREFERENCE83=0.991A reference value for a given contact, by default is 0WEIGHT83=1A weight value for a given contact, by default is 1SWITCH83={RATIONAL R_0=1.257}The switching functions to use for each of the contacts in your mapATOMS84=2591,2547the atoms involved in each of the contacts you wish to calculateREFERENCE84=0.086A reference value for a given contact, by default is 0WEIGHT84=1A weight value for a given contact, by default is 1SWITCH84={RATIONAL R_0=0.426}The switching functions to use for each of the contacts in your mapATOMS85=2601,2051the atoms involved in each of the contacts you wish to calculateREFERENCE85=0.921A reference value for a given contact, by default is 0WEIGHT85=3A weight value for a given contact, by default is 1SWITCH85={RATIONAL R_0=1.257}The switching functions to use for each of the contacts in your mapATOMS86=2601,2539the atoms involved in each of the contacts you wish to calculateREFERENCE86=0.982A reference value for a given contact, by default is 0WEIGHT86=1A weight value for a given contact, by default is 1SWITCH86={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS87=2605,2051the atoms involved in each of the contacts you wish to calculateREFERENCE87=0.997A reference value for a given contact, by default is 0WEIGHT87=1A weight value for a given contact, by default is 1SWITCH87={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS88=2606,3027the atoms involved in each of the contacts you wish to calculateREFERENCE88=0.721A reference value for a given contact, by default is 0WEIGHT88=1A weight value for a given contact, by default is 1SWITCH88={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS89=2606,3032the atoms involved in each of the contacts you wish to calculateREFERENCE89=0.981A reference value for a given contact, by default is 0WEIGHT89=1A weight value for a given contact, by default is 1SWITCH89={RATIONAL R_0=1.464}The switching functions to use for each of the contacts in your mapATOMS90=2622,3032the atoms involved in each of the contacts you wish to calculateREFERENCE90=0.181A reference value for a given contact, by default is 0WEIGHT90=1A weight value for a given contact, by default is 1SWITCH90={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS91=2622,4039the atoms involved in each of the contacts you wish to calculateREFERENCE91=0.990A reference value for a given contact, by default is 0WEIGHT91=3A weight value for a given contact, by default is 1SWITCH91={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS92=2627,3032the atoms involved in each of the contacts you wish to calculateREFERENCE92=0.997A reference value for a given contact, by default is 0WEIGHT92=1A weight value for a given contact, by default is 1SWITCH92={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS93=2628,2998the atoms involved in each of the contacts you wish to calculateREFERENCE93=0.881A reference value for a given contact, by default is 0WEIGHT93=1A weight value for a given contact, by default is 1SWITCH93={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS94=2628,3027the atoms involved in each of the contacts you wish to calculateREFERENCE94=1.000A reference value for a given contact, by default is 0WEIGHT94=1A weight value for a given contact, by default is 1SWITCH94={RATIONAL R_0=1.672}The switching functions to use for each of the contacts in your mapATOMS95=2638,2998the atoms involved in each of the contacts you wish to calculateREFERENCE95=0.963A reference value for a given contact, by default is 0WEIGHT95=1A weight value for a given contact, by default is 1SWITCH95={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS96=2638,3027the atoms involved in each of the contacts you wish to calculateREFERENCE96=0.964A reference value for a given contact, by default is 0WEIGHT96=1A weight value for a given contact, by default is 1SWITCH96={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS97=2642,2998the atoms involved in each of the contacts you wish to calculateREFERENCE97=0.693A reference value for a given contact, by default is 0WEIGHT97=1A weight value for a given contact, by default is 1SWITCH97={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS98=2643,2127the atoms involved in each of the contacts you wish to calculateREFERENCE98=0.967A reference value for a given contact, by default is 0WEIGHT98=1A weight value for a given contact, by default is 1SWITCH98={RATIONAL R_0=1.464}The switching functions to use for each of the contacts in your mapATOMS99=2643,2987the atoms involved in each of the contacts you wish to calculateREFERENCE99=0.959A reference value for a given contact, by default is 0WEIGHT99=1A weight value for a given contact, by default is 1SWITCH99={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS100=2643,2998the atoms involved in each of the contacts you wish to calculateREFERENCE100=0.827A reference value for a given contact, by default is 0WEIGHT100=1A weight value for a given contact, by default is 1SWITCH100={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS101=2643,3006the atoms involved in each of the contacts you wish to calculateREFERENCE101=0.984A reference value for a given contact, by default is 0WEIGHT101=1A weight value for a given contact, by default is 1SWITCH101={RATIONAL R_0=1.257}The switching functions to use for each of the contacts in your mapATOMS102=2643,3014the atoms involved in each of the contacts you wish to calculateREFERENCE102=0.567A reference value for a given contact, by default is 0WEIGHT102=1A weight value for a given contact, by default is 1SWITCH102={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS103=2643,3027the atoms involved in each of the contacts you wish to calculateREFERENCE103=1.000A reference value for a given contact, by default is 0WEIGHT103=1A weight value for a given contact, by default is 1SWITCH103={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS104=2650,2127the atoms involved in each of the contacts you wish to calculateREFERENCE104=0.975A reference value for a given contact, by default is 0WEIGHT104=1A weight value for a given contact, by default is 1SWITCH104={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS105=2650,2547the atoms involved in each of the contacts you wish to calculateREFERENCE105=0.973A reference value for a given contact, by default is 0WEIGHT105=1A weight value for a given contact, by default is 1SWITCH105={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS106=2650,2987the atoms involved in each of the contacts you wish to calculateREFERENCE106=0.969A reference value for a given contact, by default is 0WEIGHT106=1A weight value for a given contact, by default is 1SWITCH106={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS107=2650,2988the atoms involved in each of the contacts you wish to calculateREFERENCE107=0.883A reference value for a given contact, by default is 0WEIGHT107=1A weight value for a given contact, by default is 1SWITCH107={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS108=2650,2998the atoms involved in each of the contacts you wish to calculateREFERENCE108=0.486A reference value for a given contact, by default is 0WEIGHT108=1A weight value for a given contact, by default is 1SWITCH108={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS109=2650,3006the atoms involved in each of the contacts you wish to calculateREFERENCE109=0.873A reference value for a given contact, by default is 0WEIGHT109=1A weight value for a given contact, by default is 1SWITCH109={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS110=2650,3007the atoms involved in each of the contacts you wish to calculateREFERENCE110=0.978A reference value for a given contact, by default is 0WEIGHT110=1A weight value for a given contact, by default is 1SWITCH110={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS111=2650,3014the atoms involved in each of the contacts you wish to calculateREFERENCE111=0.923A reference value for a given contact, by default is 0WEIGHT111=1A weight value for a given contact, by default is 1SWITCH111={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS112=2650,3027the atoms involved in each of the contacts you wish to calculateREFERENCE112=0.760A reference value for a given contact, by default is 0WEIGHT112=1A weight value for a given contact, by default is 1SWITCH112={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS113=2663,2127the atoms involved in each of the contacts you wish to calculateREFERENCE113=0.782A reference value for a given contact, by default is 0WEIGHT113=1A weight value for a given contact, by default is 1SWITCH113={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS114=2663,2547the atoms involved in each of the contacts you wish to calculateREFERENCE114=0.708A reference value for a given contact, by default is 0WEIGHT114=1A weight value for a given contact, by default is 1SWITCH114={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS115=2663,2988the atoms involved in each of the contacts you wish to calculateREFERENCE115=0.985A reference value for a given contact, by default is 0WEIGHT115=1A weight value for a given contact, by default is 1SWITCH115={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS116=2663,2998the atoms involved in each of the contacts you wish to calculateREFERENCE116=0.990A reference value for a given contact, by default is 0WEIGHT116=1A weight value for a given contact, by default is 1SWITCH116={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS117=2663,3007the atoms involved in each of the contacts you wish to calculateREFERENCE117=1.000A reference value for a given contact, by default is 0WEIGHT117=1A weight value for a given contact, by default is 1SWITCH117={RATIONAL R_0=1.257}The switching functions to use for each of the contacts in your mapATOMS118=2663,3014the atoms involved in each of the contacts you wish to calculateREFERENCE118=0.995A reference value for a given contact, by default is 0WEIGHT118=1A weight value for a given contact, by default is 1SWITCH118={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS119=2664,2963the atoms involved in each of the contacts you wish to calculateREFERENCE119=0.795A reference value for a given contact, by default is 0WEIGHT119=1A weight value for a given contact, by default is 1SWITCH119={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS120=2664,2987the atoms involved in each of the contacts you wish to calculateREFERENCE120=0.983A reference value for a given contact, by default is 0WEIGHT120=1A weight value for a given contact, by default is 1SWITCH120={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS121=2664,2998the atoms involved in each of the contacts you wish to calculateREFERENCE121=0.968A reference value for a given contact, by default is 0WEIGHT121=1A weight value for a given contact, by default is 1SWITCH121={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS122=2671,2963the atoms involved in each of the contacts you wish to calculateREFERENCE122=0.981A reference value for a given contact, by default is 0WEIGHT122=1A weight value for a given contact, by default is 1SWITCH122={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS123=2671,2987the atoms involved in each of the contacts you wish to calculateREFERENCE123=0.989A reference value for a given contact, by default is 0WEIGHT123=1A weight value for a given contact, by default is 1SWITCH123={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS124=2671,2998the atoms involved in each of the contacts you wish to calculateREFERENCE124=0.965A reference value for a given contact, by default is 0WEIGHT124=1A weight value for a given contact, by default is 1SWITCH124={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS125=2680,2998the atoms involved in each of the contacts you wish to calculateREFERENCE125=0.209A reference value for a given contact, by default is 0WEIGHT125=1A weight value for a given contact, by default is 1SWITCH125={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS126=2681,2127the atoms involved in each of the contacts you wish to calculateREFERENCE126=0.877A reference value for a given contact, by default is 0WEIGHT126=1A weight value for a given contact, by default is 1SWITCH126={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS127=2681,2987the atoms involved in each of the contacts you wish to calculateREFERENCE127=0.990A reference value for a given contact, by default is 0WEIGHT127=1A weight value for a given contact, by default is 1SWITCH127={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS128=2683,2127the atoms involved in each of the contacts you wish to calculateREFERENCE128=0.917A reference value for a given contact, by default is 0WEIGHT128=1A weight value for a given contact, by default is 1SWITCH128={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS129=2683,2987the atoms involved in each of the contacts you wish to calculateREFERENCE129=0.997A reference value for a given contact, by default is 0WEIGHT129=1A weight value for a given contact, by default is 1SWITCH129={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS130=2690,2127the atoms involved in each of the contacts you wish to calculateREFERENCE130=0.651A reference value for a given contact, by default is 0WEIGHT130=1A weight value for a given contact, by default is 1SWITCH130={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS131=2691,2979the atoms involved in each of the contacts you wish to calculateREFERENCE131=0.956A reference value for a given contact, by default is 0WEIGHT131=1A weight value for a given contact, by default is 1SWITCH131={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS132=2701,2979the atoms involved in each of the contacts you wish to calculateREFERENCE132=0.503A reference value for a given contact, by default is 0WEIGHT132=3A weight value for a given contact, by default is 1SWITCH132={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS133=2705,2979the atoms involved in each of the contacts you wish to calculateREFERENCE133=0.976A reference value for a given contact, by default is 0WEIGHT133=1A weight value for a given contact, by default is 1SWITCH133={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS134=2706,2979the atoms involved in each of the contacts you wish to calculateREFERENCE134=0.978A reference value for a given contact, by default is 0WEIGHT134=1A weight value for a given contact, by default is 1SWITCH134={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS135=2708,2979the atoms involved in each of the contacts you wish to calculateREFERENCE135=0.998A reference value for a given contact, by default is 0WEIGHT135=1A weight value for a given contact, by default is 1SWITCH135={RATIONAL R_0=1.257}The switching functions to use for each of the contacts in your mapATOMS136=2712,2979the atoms involved in each of the contacts you wish to calculateREFERENCE136=0.950A reference value for a given contact, by default is 0WEIGHT136=1A weight value for a given contact, by default is 1SWITCH136={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS137=2438,745the atoms involved in each of the contacts you wish to calculateREFERENCE137=0.462A reference value for a given contact, by default is 0WEIGHT137=3A weight value for a given contact, by default is 1SWITCH137={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS138=2488,2521the atoms involved in each of the contacts you wish to calculateREFERENCE138=0.907A reference value for a given contact, by default is 0WEIGHT138=1A weight value for a given contact, by default is 1SWITCH138={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS139=2498,2540the atoms involved in each of the contacts you wish to calculateREFERENCE139=0.582A reference value for a given contact, by default is 0WEIGHT139=1A weight value for a given contact, by default is 1SWITCH139={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS140=2520,2559the atoms involved in each of the contacts you wish to calculateREFERENCE140=0.967A reference value for a given contact, by default is 0WEIGHT140=1A weight value for a given contact, by default is 1SWITCH140={RATIONAL R_0=1.257}The switching functions to use for each of the contacts in your mapATOMS141=2605,2650the atoms involved in each of the contacts you wish to calculateREFERENCE141=0.508A reference value for a given contact, by default is 0WEIGHT141=1A weight value for a given contact, by default is 1SWITCH141={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS142=2690,2713the atoms involved in each of the contacts you wish to calculateREFERENCE142=0.954A reference value for a given contact, by default is 0WEIGHT142=1A weight value for a given contact, by default is 1SWITCH142={RATIONAL R_0=1.257}The switching functions to use for each of the contacts in your mapATOMS143=765,814the atoms involved in each of the contacts you wish to calculateREFERENCE143=0.939A reference value for a given contact, by default is 0WEIGHT143=1A weight value for a given contact, by default is 1SWITCH143={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS144=765,821the atoms involved in each of the contacts you wish to calculateREFERENCE144=0.876A reference value for a given contact, by default is 0WEIGHT144=1A weight value for a given contact, by default is 1SWITCH144={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS145=765,829the atoms involved in each of the contacts you wish to calculateREFERENCE145=0.978A reference value for a given contact, by default is 0WEIGHT145=1A weight value for a given contact, by default is 1SWITCH145={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS146=769,390the atoms involved in each of the contacts you wish to calculateREFERENCE146=0.987A reference value for a given contact, by default is 0WEIGHT146=1A weight value for a given contact, by default is 1SWITCH146={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS147=769,393the atoms involved in each of the contacts you wish to calculateREFERENCE147=0.913A reference value for a given contact, by default is 0WEIGHT147=1A weight value for a given contact, by default is 1SWITCH147={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS148=769,814the atoms involved in each of the contacts you wish to calculateREFERENCE148=0.308A reference value for a given contact, by default is 0WEIGHT148=1A weight value for a given contact, by default is 1SWITCH148={RATIONAL R_0=0.426}The switching functions to use for each of the contacts in your mapATOMS149=769,822the atoms involved in each of the contacts you wish to calculateREFERENCE149=0.689A reference value for a given contact, by default is 0WEIGHT149=1A weight value for a given contact, by default is 1SWITCH149={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS150=769,829the atoms involved in each of the contacts you wish to calculateREFERENCE150=0.877A reference value for a given contact, by default is 0WEIGHT150=1A weight value for a given contact, by default is 1SWITCH150={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS151=775,812the atoms involved in each of the contacts you wish to calculateREFERENCE151=0.990A reference value for a given contact, by default is 0WEIGHT151=1A weight value for a given contact, by default is 1SWITCH151={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS152=775,814the atoms involved in each of the contacts you wish to calculateREFERENCE152=0.996A reference value for a given contact, by default is 0WEIGHT152=1A weight value for a given contact, by default is 1SWITCH152={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS153=775,822the atoms involved in each of the contacts you wish to calculateREFERENCE153=0.993A reference value for a given contact, by default is 0WEIGHT153=1A weight value for a given contact, by default is 1SWITCH153={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS154=775,829the atoms involved in each of the contacts you wish to calculateREFERENCE154=0.997A reference value for a given contact, by default is 0WEIGHT154=1A weight value for a given contact, by default is 1SWITCH154={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS155=776,829the atoms involved in each of the contacts you wish to calculateREFERENCE155=0.983A reference value for a given contact, by default is 0WEIGHT155=1A weight value for a given contact, by default is 1SWITCH155={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS156=780,822the atoms involved in each of the contacts you wish to calculateREFERENCE156=0.797A reference value for a given contact, by default is 0WEIGHT156=1A weight value for a given contact, by default is 1SWITCH156={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS157=780,829the atoms involved in each of the contacts you wish to calculateREFERENCE157=0.542A reference value for a given contact, by default is 0WEIGHT157=1A weight value for a given contact, by default is 1SWITCH157={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS158=789,822the atoms involved in each of the contacts you wish to calculateREFERENCE158=0.976A reference value for a given contact, by default is 0WEIGHT158=1A weight value for a given contact, by default is 1SWITCH158={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS159=789,829the atoms involved in each of the contacts you wish to calculateREFERENCE159=0.993A reference value for a given contact, by default is 0WEIGHT159=1A weight value for a given contact, by default is 1SWITCH159={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS160=789,836the atoms involved in each of the contacts you wish to calculateREFERENCE160=0.972A reference value for a given contact, by default is 0WEIGHT160=1A weight value for a given contact, by default is 1SWITCH160={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS161=822,755the atoms involved in each of the contacts you wish to calculateREFERENCE161=0.893A reference value for a given contact, by default is 0WEIGHT161=1A weight value for a given contact, by default is 1SWITCH161={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS162=822,1295the atoms involved in each of the contacts you wish to calculateREFERENCE162=0.731A reference value for a given contact, by default is 0WEIGHT162=1A weight value for a given contact, by default is 1SWITCH162={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS163=829,755the atoms involved in each of the contacts you wish to calculateREFERENCE163=0.898A reference value for a given contact, by default is 0WEIGHT163=1A weight value for a given contact, by default is 1SWITCH163={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS164=829,790the atoms involved in each of the contacts you wish to calculateREFERENCE164=0.941A reference value for a given contact, by default is 0WEIGHT164=1A weight value for a given contact, by default is 1SWITCH164={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS165=829,1270the atoms involved in each of the contacts you wish to calculateREFERENCE165=0.918A reference value for a given contact, by default is 0WEIGHT165=1A weight value for a given contact, by default is 1SWITCH165={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS166=829,1295the atoms involved in each of the contacts you wish to calculateREFERENCE166=0.953A reference value for a given contact, by default is 0WEIGHT166=1A weight value for a given contact, by default is 1SWITCH166={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS167=835,765the atoms involved in each of the contacts you wish to calculateREFERENCE167=0.862A reference value for a given contact, by default is 0WEIGHT167=1A weight value for a given contact, by default is 1SWITCH167={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS168=852,811the atoms involved in each of the contacts you wish to calculateREFERENCE168=0.888A reference value for a given contact, by default is 0WEIGHT168=1A weight value for a given contact, by default is 1SWITCH168={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS169=858,2465the atoms involved in each of the contacts you wish to calculateREFERENCE169=0.565A reference value for a given contact, by default is 0WEIGHT169=1A weight value for a given contact, by default is 1SWITCH169={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS170=858,2469the atoms involved in each of the contacts you wish to calculateREFERENCE170=0.930A reference value for a given contact, by default is 0WEIGHT170=1A weight value for a given contact, by default is 1SWITCH170={RATIONAL R_0=1.257}The switching functions to use for each of the contacts in your mapATOMS171=872,2465the atoms involved in each of the contacts you wish to calculateREFERENCE171=0.976A reference value for a given contact, by default is 0WEIGHT171=1A weight value for a given contact, by default is 1SWITCH171={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS172=873,745the atoms involved in each of the contacts you wish to calculateREFERENCE172=0.920A reference value for a given contact, by default is 0WEIGHT172=1A weight value for a given contact, by default is 1SWITCH172={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS173=883,745the atoms involved in each of the contacts you wish to calculateREFERENCE173=0.178A reference value for a given contact, by default is 0WEIGHT173=1A weight value for a given contact, by default is 1SWITCH173={RATIONAL R_0=0.426}The switching functions to use for each of the contacts in your mapATOMS174=883,1313the atoms involved in each of the contacts you wish to calculateREFERENCE174=0.472A reference value for a given contact, by default is 0WEIGHT174=1A weight value for a given contact, by default is 1SWITCH174={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS175=891,745the atoms involved in each of the contacts you wish to calculateREFERENCE175=0.045A reference value for a given contact, by default is 0WEIGHT175=1A weight value for a given contact, by default is 1SWITCH175={RATIONAL R_0=0.426}The switching functions to use for each of the contacts in your mapATOMS176=923,745the atoms involved in each of the contacts you wish to calculateREFERENCE176=0.208A reference value for a given contact, by default is 0WEIGHT176=1A weight value for a given contact, by default is 1SWITCH176={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS177=923,2465the atoms involved in each of the contacts you wish to calculateREFERENCE177=0.927A reference value for a given contact, by default is 0WEIGHT177=1A weight value for a given contact, by default is 1SWITCH177={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS178=933,745the atoms involved in each of the contacts you wish to calculateREFERENCE178=0.970A reference value for a given contact, by default is 0WEIGHT178=3A weight value for a given contact, by default is 1SWITCH178={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS179=933,2443the atoms involved in each of the contacts you wish to calculateREFERENCE179=0.986A reference value for a given contact, by default is 0WEIGHT179=1A weight value for a given contact, by default is 1SWITCH179={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS180=937,745the atoms involved in each of the contacts you wish to calculateREFERENCE180=0.843A reference value for a given contact, by default is 0WEIGHT180=1A weight value for a given contact, by default is 1SWITCH180={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS181=955,2528the atoms involved in each of the contacts you wish to calculateREFERENCE181=0.922A reference value for a given contact, by default is 0WEIGHT181=1A weight value for a given contact, by default is 1SWITCH181={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS182=968,2528the atoms involved in each of the contacts you wish to calculateREFERENCE182=0.890A reference value for a given contact, by default is 0WEIGHT182=1A weight value for a given contact, by default is 1SWITCH182={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS183=995,1122the atoms involved in each of the contacts you wish to calculateREFERENCE183=0.860A reference value for a given contact, by default is 0WEIGHT183=1A weight value for a given contact, by default is 1SWITCH183={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS184=995,1146the atoms involved in each of the contacts you wish to calculateREFERENCE184=0.893A reference value for a given contact, by default is 0WEIGHT184=1A weight value for a given contact, by default is 1SWITCH184={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS185=995,1355the atoms involved in each of the contacts you wish to calculateREFERENCE185=0.968A reference value for a given contact, by default is 0WEIGHT185=1A weight value for a given contact, by default is 1SWITCH185={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS186=790,883the atoms involved in each of the contacts you wish to calculateREFERENCE186=0.555A reference value for a given contact, by default is 0WEIGHT186=1A weight value for a given contact, by default is 1SWITCH186={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS187=829,1254the atoms involved in each of the contacts you wish to calculateREFERENCE187=0.547A reference value for a given contact, by default is 0WEIGHT187=1A weight value for a given contact, by default is 1SWITCH187={RATIONAL R_0=0.841}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_del.dat # The command: # INCLUDE FILE=cmap_inactive_del.dat # ensures PLUMED loads the contents of the file called cmap_inactive_del.dat # The contents of this file are shown below (click the red comment to hide them). The INCLUDE action with label cmap_inactive_del.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=2431,933the atoms involved in each of the contacts you wish to calculateREFERENCE1=0.069A reference value for a given contact, by default is 0WEIGHT1=1A weight value for a given contact, by default is 1SWITCH1={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS2=2438,933the atoms involved in each of the contacts you wish to calculateREFERENCE2=0.052A reference value for a given contact, by default is 0WEIGHT2=3A weight value for a given contact, by default is 1SWITCH2={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS3=2438,2463the atoms involved in each of the contacts you wish to calculateREFERENCE3=0.232A reference value for a given contact, by default is 0WEIGHT3=1A weight value for a given contact, by default is 1SWITCH3={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS4=2438,2465the atoms involved in each of the contacts you wish to calculateREFERENCE4=0.151A reference value for a given contact, by default is 0WEIGHT4=1A weight value for a given contact, by default is 1SWITCH4={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS5=2442,933the atoms involved in each of the contacts you wish to calculateREFERENCE5=0.234A reference value for a given contact, by default is 0WEIGHT5=1A weight value for a given contact, by default is 1SWITCH5={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS6=2443,937the atoms involved in each of the contacts you wish to calculateREFERENCE6=0.279A reference value for a given contact, by default is 0WEIGHT6=1A weight value for a given contact, by default is 1SWITCH6={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS7=2443,973the atoms involved in each of the contacts you wish to calculateREFERENCE7=0.163A reference value for a given contact, by default is 0WEIGHT7=1A weight value for a given contact, by default is 1SWITCH7={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS8=2450,973the atoms involved in each of the contacts you wish to calculateREFERENCE8=0.185A reference value for a given contact, by default is 0WEIGHT8=1A weight value for a given contact, by default is 1SWITCH8={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS9=2450,2498the atoms involved in each of the contacts you wish to calculateREFERENCE9=0.196A reference value for a given contact, by default is 0WEIGHT9=1A weight value for a given contact, by default is 1SWITCH9={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS10=2462,973the atoms involved in each of the contacts you wish to calculateREFERENCE10=0.122A reference value for a given contact, by default is 0WEIGHT10=1A weight value for a given contact, by default is 1SWITCH10={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS11=2462,2491the atoms involved in each of the contacts you wish to calculateREFERENCE11=0.906A reference value for a given contact, by default is 0WEIGHT11=1A weight value for a given contact, by default is 1SWITCH11={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS12=2463,868the atoms involved in each of the contacts you wish to calculateREFERENCE12=0.001A reference value for a given contact, by default is 0WEIGHT12=1A weight value for a given contact, by default is 1SWITCH12={RATIONAL R_0=0.426}The switching functions to use for each of the contacts in your mapATOMS13=2463,933the atoms involved in each of the contacts you wish to calculateREFERENCE13=0.856A reference value for a given contact, by default is 0WEIGHT13=1A weight value for a given contact, by default is 1SWITCH13={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS14=2465,868the atoms involved in each of the contacts you wish to calculateREFERENCE14=0.010A reference value for a given contact, by default is 0WEIGHT14=1A weight value for a given contact, by default is 1SWITCH14={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS15=2469,868the atoms involved in each of the contacts you wish to calculateREFERENCE15=0.091A reference value for a given contact, by default is 0WEIGHT15=1A weight value for a given contact, by default is 1SWITCH15={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS16=2469,2515the atoms involved in each of the contacts you wish to calculateREFERENCE16=0.557A reference value for a given contact, by default is 0WEIGHT16=1A weight value for a given contact, by default is 1SWITCH16={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS17=2470,2515the atoms involved in each of the contacts you wish to calculateREFERENCE17=0.050A reference value for a given contact, by default is 0WEIGHT17=1A weight value for a given contact, by default is 1SWITCH17={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS18=2470,2741the atoms involved in each of the contacts you wish to calculateREFERENCE18=0.092A reference value for a given contact, by default is 0WEIGHT18=1A weight value for a given contact, by default is 1SWITCH18={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS19=2477,2127the atoms involved in each of the contacts you wish to calculateREFERENCE19=0.427A reference value for a given contact, by default is 0WEIGHT19=1A weight value for a given contact, by default is 1SWITCH19={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS20=2477,2135the atoms involved in each of the contacts you wish to calculateREFERENCE20=0.217A reference value for a given contact, by default is 0WEIGHT20=1A weight value for a given contact, by default is 1SWITCH20={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS21=2477,2136the atoms involved in each of the contacts you wish to calculateREFERENCE21=0.354A reference value for a given contact, by default is 0WEIGHT21=1A weight value for a given contact, by default is 1SWITCH21={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS22=2477,2143the atoms involved in each of the contacts you wish to calculateREFERENCE22=0.176A reference value for a given contact, by default is 0WEIGHT22=1A weight value for a given contact, by default is 1SWITCH22={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS23=2477,2515the atoms involved in each of the contacts you wish to calculateREFERENCE23=0.012A reference value for a given contact, by default is 0WEIGHT23=1A weight value for a given contact, by default is 1SWITCH23={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS24=2477,2741the atoms involved in each of the contacts you wish to calculateREFERENCE24=0.116A reference value for a given contact, by default is 0WEIGHT24=1A weight value for a given contact, by default is 1SWITCH24={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS25=2477,2762the atoms involved in each of the contacts you wish to calculateREFERENCE25=0.108A reference value for a given contact, by default is 0WEIGHT25=1A weight value for a given contact, by default is 1SWITCH25={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS26=2488,2127the atoms involved in each of the contacts you wish to calculateREFERENCE26=0.532A reference value for a given contact, by default is 0WEIGHT26=1A weight value for a given contact, by default is 1SWITCH26={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS27=2488,2515the atoms involved in each of the contacts you wish to calculateREFERENCE27=0.064A reference value for a given contact, by default is 0WEIGHT27=1A weight value for a given contact, by default is 1SWITCH27={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS28=2489,2067the atoms involved in each of the contacts you wish to calculateREFERENCE28=0.022A reference value for a given contact, by default is 0WEIGHT28=1A weight value for a given contact, by default is 1SWITCH28={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS29=2491,2067the atoms involved in each of the contacts you wish to calculateREFERENCE29=0.085A reference value for a given contact, by default is 0WEIGHT29=1A weight value for a given contact, by default is 1SWITCH29={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS30=2491,2094the atoms involved in each of the contacts you wish to calculateREFERENCE30=0.690A reference value for a given contact, by default is 0WEIGHT30=1A weight value for a given contact, by default is 1SWITCH30={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS31=2491,2095the atoms involved in each of the contacts you wish to calculateREFERENCE31=0.019A reference value for a given contact, by default is 0WEIGHT31=1A weight value for a given contact, by default is 1SWITCH31={RATIONAL R_0=0.426}The switching functions to use for each of the contacts in your mapATOMS32=2498,2067the atoms involved in each of the contacts you wish to calculateREFERENCE32=0.012A reference value for a given contact, by default is 0WEIGHT32=1A weight value for a given contact, by default is 1SWITCH32={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS33=2499,2059the atoms involved in each of the contacts you wish to calculateREFERENCE33=0.114A reference value for a given contact, by default is 0WEIGHT33=1A weight value for a given contact, by default is 1SWITCH33={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS34=2499,2067the atoms involved in each of the contacts you wish to calculateREFERENCE34=0.155A reference value for a given contact, by default is 0WEIGHT34=1A weight value for a given contact, by default is 1SWITCH34={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS35=2499,2078the atoms involved in each of the contacts you wish to calculateREFERENCE35=0.034A reference value for a given contact, by default is 0WEIGHT35=1A weight value for a given contact, by default is 1SWITCH35={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS36=2499,2083the atoms involved in each of the contacts you wish to calculateREFERENCE36=0.491A reference value for a given contact, by default is 0WEIGHT36=1A weight value for a given contact, by default is 1SWITCH36={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS37=2499,2094the atoms involved in each of the contacts you wish to calculateREFERENCE37=0.430A reference value for a given contact, by default is 0WEIGHT37=1A weight value for a given contact, by default is 1SWITCH37={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS38=2499,2469the atoms involved in each of the contacts you wish to calculateREFERENCE38=0.936A reference value for a given contact, by default is 0WEIGHT38=1A weight value for a given contact, by default is 1SWITCH38={RATIONAL R_0=0.426}The switching functions to use for each of the contacts in your mapATOMS39=2499,2650the atoms involved in each of the contacts you wish to calculateREFERENCE39=0.003A reference value for a given contact, by default is 0WEIGHT39=1A weight value for a given contact, by default is 1SWITCH39={RATIONAL R_0=0.426}The switching functions to use for each of the contacts in your mapATOMS40=2515,2650the atoms involved in each of the contacts you wish to calculateREFERENCE40=0.064A reference value for a given contact, by default is 0WEIGHT40=1A weight value for a given contact, by default is 1SWITCH40={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS41=2520,2060the atoms involved in each of the contacts you wish to calculateREFERENCE41=0.048A reference value for a given contact, by default is 0WEIGHT41=1A weight value for a given contact, by default is 1SWITCH41={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS42=2520,2067the atoms involved in each of the contacts you wish to calculateREFERENCE42=0.068A reference value for a given contact, by default is 0WEIGHT42=1A weight value for a given contact, by default is 1SWITCH42={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS43=2520,2079the atoms involved in each of the contacts you wish to calculateREFERENCE43=0.030A reference value for a given contact, by default is 0WEIGHT43=1A weight value for a given contact, by default is 1SWITCH43={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS44=2520,2083the atoms involved in each of the contacts you wish to calculateREFERENCE44=0.037A reference value for a given contact, by default is 0WEIGHT44=1A weight value for a given contact, by default is 1SWITCH44={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS45=2521,2027the atoms involved in each of the contacts you wish to calculateREFERENCE45=0.006A reference value for a given contact, by default is 0WEIGHT45=1A weight value for a given contact, by default is 1SWITCH45={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS46=2521,2035the atoms involved in each of the contacts you wish to calculateREFERENCE46=0.105A reference value for a given contact, by default is 0WEIGHT46=1A weight value for a given contact, by default is 1SWITCH46={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS47=2521,2059the atoms involved in each of the contacts you wish to calculateREFERENCE47=0.207A reference value for a given contact, by default is 0WEIGHT47=1A weight value for a given contact, by default is 1SWITCH47={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS48=2521,2067the atoms involved in each of the contacts you wish to calculateREFERENCE48=0.102A reference value for a given contact, by default is 0WEIGHT48=1A weight value for a given contact, by default is 1SWITCH48={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS49=2528,2027the atoms involved in each of the contacts you wish to calculateREFERENCE49=0.047A reference value for a given contact, by default is 0WEIGHT49=1A weight value for a given contact, by default is 1SWITCH49={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS50=2528,2035the atoms involved in each of the contacts you wish to calculateREFERENCE50=0.030A reference value for a given contact, by default is 0WEIGHT50=1A weight value for a given contact, by default is 1SWITCH50={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS51=2528,2059the atoms involved in each of the contacts you wish to calculateREFERENCE51=0.047A reference value for a given contact, by default is 0WEIGHT51=1A weight value for a given contact, by default is 1SWITCH51={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS52=2528,2060the atoms involved in each of the contacts you wish to calculateREFERENCE52=0.046A reference value for a given contact, by default is 0WEIGHT52=1A weight value for a given contact, by default is 1SWITCH52={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS53=2528,2067the atoms involved in each of the contacts you wish to calculateREFERENCE53=0.103A reference value for a given contact, by default is 0WEIGHT53=1A weight value for a given contact, by default is 1SWITCH53={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS54=2539,2027the atoms involved in each of the contacts you wish to calculateREFERENCE54=0.010A reference value for a given contact, by default is 0WEIGHT54=1A weight value for a given contact, by default is 1SWITCH54={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS55=2539,2060the atoms involved in each of the contacts you wish to calculateREFERENCE55=0.058A reference value for a given contact, by default is 0WEIGHT55=1A weight value for a given contact, by default is 1SWITCH55={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS56=2539,2067the atoms involved in each of the contacts you wish to calculateREFERENCE56=0.223A reference value for a given contact, by default is 0WEIGHT56=1A weight value for a given contact, by default is 1SWITCH56={RATIONAL R_0=1.257}The switching functions to use for each of the contacts in your mapATOMS57=2540,2051the atoms involved in each of the contacts you wish to calculateREFERENCE57=0.013A reference value for a given contact, by default is 0WEIGHT57=1A weight value for a given contact, by default is 1SWITCH57={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS58=2540,2059the atoms involved in each of the contacts you wish to calculateREFERENCE58=0.080A reference value for a given contact, by default is 0WEIGHT58=1A weight value for a given contact, by default is 1SWITCH58={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS59=2540,2083the atoms involved in each of the contacts you wish to calculateREFERENCE59=0.476A reference value for a given contact, by default is 0WEIGHT59=1A weight value for a given contact, by default is 1SWITCH59={RATIONAL R_0=1.257}The switching functions to use for each of the contacts in your mapATOMS60=2540,2601the atoms involved in each of the contacts you wish to calculateREFERENCE60=0.070A reference value for a given contact, by default is 0WEIGHT60=1A weight value for a given contact, by default is 1SWITCH60={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS61=2540,2605the atoms involved in each of the contacts you wish to calculateREFERENCE61=0.283A reference value for a given contact, by default is 0WEIGHT61=1A weight value for a given contact, by default is 1SWITCH61={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS62=2540,2642the atoms involved in each of the contacts you wish to calculateREFERENCE62=0.057A reference value for a given contact, by default is 0WEIGHT62=1A weight value for a given contact, by default is 1SWITCH62={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS63=2540,3027the atoms involved in each of the contacts you wish to calculateREFERENCE63=0.044A reference value for a given contact, by default is 0WEIGHT63=1A weight value for a given contact, by default is 1SWITCH63={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS64=2547,2051the atoms involved in each of the contacts you wish to calculateREFERENCE64=0.009A reference value for a given contact, by default is 0WEIGHT64=1A weight value for a given contact, by default is 1SWITCH64={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS65=2547,2059the atoms involved in each of the contacts you wish to calculateREFERENCE65=0.046A reference value for a given contact, by default is 0WEIGHT65=1A weight value for a given contact, by default is 1SWITCH65={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS66=2547,2060the atoms involved in each of the contacts you wish to calculateREFERENCE66=0.049A reference value for a given contact, by default is 0WEIGHT66=1A weight value for a given contact, by default is 1SWITCH66={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS67=2547,2079the atoms involved in each of the contacts you wish to calculateREFERENCE67=0.141A reference value for a given contact, by default is 0WEIGHT67=1A weight value for a given contact, by default is 1SWITCH67={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS68=2547,2083the atoms involved in each of the contacts you wish to calculateREFERENCE68=0.052A reference value for a given contact, by default is 0WEIGHT68=1A weight value for a given contact, by default is 1SWITCH68={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS69=2547,2601the atoms involved in each of the contacts you wish to calculateREFERENCE69=0.281A reference value for a given contact, by default is 0WEIGHT69=1A weight value for a given contact, by default is 1SWITCH69={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS70=2547,2605the atoms involved in each of the contacts you wish to calculateREFERENCE70=0.151A reference value for a given contact, by default is 0WEIGHT70=1A weight value for a given contact, by default is 1SWITCH70={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS71=2547,2627the atoms involved in each of the contacts you wish to calculateREFERENCE71=0.041A reference value for a given contact, by default is 0WEIGHT71=1A weight value for a given contact, by default is 1SWITCH71={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS72=2547,2628the atoms involved in each of the contacts you wish to calculateREFERENCE72=0.038A reference value for a given contact, by default is 0WEIGHT72=1A weight value for a given contact, by default is 1SWITCH72={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS73=2547,2642the atoms involved in each of the contacts you wish to calculateREFERENCE73=0.007A reference value for a given contact, by default is 0WEIGHT73=1A weight value for a given contact, by default is 1SWITCH73={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS74=2547,2643the atoms involved in each of the contacts you wish to calculateREFERENCE74=0.076A reference value for a given contact, by default is 0WEIGHT74=1A weight value for a given contact, by default is 1SWITCH74={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS75=2547,3027the atoms involved in each of the contacts you wish to calculateREFERENCE75=0.029A reference value for a given contact, by default is 0WEIGHT75=1A weight value for a given contact, by default is 1SWITCH75={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS76=2558,2051the atoms involved in each of the contacts you wish to calculateREFERENCE76=0.002A reference value for a given contact, by default is 0WEIGHT76=1A weight value for a given contact, by default is 1SWITCH76={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS77=2558,2060the atoms involved in each of the contacts you wish to calculateREFERENCE77=0.010A reference value for a given contact, by default is 0WEIGHT77=1A weight value for a given contact, by default is 1SWITCH77={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS78=2558,2079the atoms involved in each of the contacts you wish to calculateREFERENCE78=0.028A reference value for a given contact, by default is 0WEIGHT78=1A weight value for a given contact, by default is 1SWITCH78={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS79=2559,2051the atoms involved in each of the contacts you wish to calculateREFERENCE79=0.013A reference value for a given contact, by default is 0WEIGHT79=1A weight value for a given contact, by default is 1SWITCH79={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS80=2559,2601the atoms involved in each of the contacts you wish to calculateREFERENCE80=0.891A reference value for a given contact, by default is 0WEIGHT80=1A weight value for a given contact, by default is 1SWITCH80={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS81=2561,2051the atoms involved in each of the contacts you wish to calculateREFERENCE81=0.013A reference value for a given contact, by default is 0WEIGHT81=1A weight value for a given contact, by default is 1SWITCH81={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS82=2565,2051the atoms involved in each of the contacts you wish to calculateREFERENCE82=0.013A reference value for a given contact, by default is 0WEIGHT82=1A weight value for a given contact, by default is 1SWITCH82={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS83=2591,2051the atoms involved in each of the contacts you wish to calculateREFERENCE83=0.057A reference value for a given contact, by default is 0WEIGHT83=1A weight value for a given contact, by default is 1SWITCH83={RATIONAL R_0=1.257}The switching functions to use for each of the contacts in your mapATOMS84=2591,2547the atoms involved in each of the contacts you wish to calculateREFERENCE84=0.005A reference value for a given contact, by default is 0WEIGHT84=1A weight value for a given contact, by default is 1SWITCH84={RATIONAL R_0=0.426}The switching functions to use for each of the contacts in your mapATOMS85=2601,2051the atoms involved in each of the contacts you wish to calculateREFERENCE85=0.030A reference value for a given contact, by default is 0WEIGHT85=3A weight value for a given contact, by default is 1SWITCH85={RATIONAL R_0=1.257}The switching functions to use for each of the contacts in your mapATOMS86=2601,2539the atoms involved in each of the contacts you wish to calculateREFERENCE86=0.773A reference value for a given contact, by default is 0WEIGHT86=1A weight value for a given contact, by default is 1SWITCH86={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS87=2605,2051the atoms involved in each of the contacts you wish to calculateREFERENCE87=0.009A reference value for a given contact, by default is 0WEIGHT87=1A weight value for a given contact, by default is 1SWITCH87={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS88=2606,3027the atoms involved in each of the contacts you wish to calculateREFERENCE88=0.087A reference value for a given contact, by default is 0WEIGHT88=1A weight value for a given contact, by default is 1SWITCH88={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS89=2606,3032the atoms involved in each of the contacts you wish to calculateREFERENCE89=0.409A reference value for a given contact, by default is 0WEIGHT89=1A weight value for a given contact, by default is 1SWITCH89={RATIONAL R_0=1.464}The switching functions to use for each of the contacts in your mapATOMS90=2622,3032the atoms involved in each of the contacts you wish to calculateREFERENCE90=0.009A reference value for a given contact, by default is 0WEIGHT90=1A weight value for a given contact, by default is 1SWITCH90={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS91=2622,4039the atoms involved in each of the contacts you wish to calculateREFERENCE91=0.032A reference value for a given contact, by default is 0WEIGHT91=3A weight value for a given contact, by default is 1SWITCH91={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS92=2627,3032the atoms involved in each of the contacts you wish to calculateREFERENCE92=0.041A reference value for a given contact, by default is 0WEIGHT92=1A weight value for a given contact, by default is 1SWITCH92={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS93=2628,2998the atoms involved in each of the contacts you wish to calculateREFERENCE93=0.309A reference value for a given contact, by default is 0WEIGHT93=1A weight value for a given contact, by default is 1SWITCH93={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS94=2628,3027the atoms involved in each of the contacts you wish to calculateREFERENCE94=0.634A reference value for a given contact, by default is 0WEIGHT94=1A weight value for a given contact, by default is 1SWITCH94={RATIONAL R_0=1.672}The switching functions to use for each of the contacts in your mapATOMS95=2638,2998the atoms involved in each of the contacts you wish to calculateREFERENCE95=0.082A reference value for a given contact, by default is 0WEIGHT95=1A weight value for a given contact, by default is 1SWITCH95={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS96=2638,3027the atoms involved in each of the contacts you wish to calculateREFERENCE96=0.033A reference value for a given contact, by default is 0WEIGHT96=1A weight value for a given contact, by default is 1SWITCH96={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS97=2642,2998the atoms involved in each of the contacts you wish to calculateREFERENCE97=0.028A reference value for a given contact, by default is 0WEIGHT97=1A weight value for a given contact, by default is 1SWITCH97={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS98=2643,2127the atoms involved in each of the contacts you wish to calculateREFERENCE98=0.487A reference value for a given contact, by default is 0WEIGHT98=1A weight value for a given contact, by default is 1SWITCH98={RATIONAL R_0=1.464}The switching functions to use for each of the contacts in your mapATOMS99=2643,2987the atoms involved in each of the contacts you wish to calculateREFERENCE99=0.463A reference value for a given contact, by default is 0WEIGHT99=1A weight value for a given contact, by default is 1SWITCH99={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS100=2643,2998the atoms involved in each of the contacts you wish to calculateREFERENCE100=0.046A reference value for a given contact, by default is 0WEIGHT100=1A weight value for a given contact, by default is 1SWITCH100={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS101=2643,3006the atoms involved in each of the contacts you wish to calculateREFERENCE101=0.243A reference value for a given contact, by default is 0WEIGHT101=1A weight value for a given contact, by default is 1SWITCH101={RATIONAL R_0=1.257}The switching functions to use for each of the contacts in your mapATOMS102=2643,3014the atoms involved in each of the contacts you wish to calculateREFERENCE102=0.011A reference value for a given contact, by default is 0WEIGHT102=1A weight value for a given contact, by default is 1SWITCH102={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS103=2643,3027the atoms involved in each of the contacts you wish to calculateREFERENCE103=0.064A reference value for a given contact, by default is 0WEIGHT103=1A weight value for a given contact, by default is 1SWITCH103={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS104=2650,2127the atoms involved in each of the contacts you wish to calculateREFERENCE104=0.126A reference value for a given contact, by default is 0WEIGHT104=1A weight value for a given contact, by default is 1SWITCH104={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS105=2650,2547the atoms involved in each of the contacts you wish to calculateREFERENCE105=0.572A reference value for a given contact, by default is 0WEIGHT105=1A weight value for a given contact, by default is 1SWITCH105={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS106=2650,2987the atoms involved in each of the contacts you wish to calculateREFERENCE106=0.247A reference value for a given contact, by default is 0WEIGHT106=1A weight value for a given contact, by default is 1SWITCH106={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS107=2650,2988the atoms involved in each of the contacts you wish to calculateREFERENCE107=0.125A reference value for a given contact, by default is 0WEIGHT107=1A weight value for a given contact, by default is 1SWITCH107={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS108=2650,2998the atoms involved in each of the contacts you wish to calculateREFERENCE108=0.019A reference value for a given contact, by default is 0WEIGHT108=1A weight value for a given contact, by default is 1SWITCH108={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS109=2650,3006the atoms involved in each of the contacts you wish to calculateREFERENCE109=0.061A reference value for a given contact, by default is 0WEIGHT109=1A weight value for a given contact, by default is 1SWITCH109={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS110=2650,3007the atoms involved in each of the contacts you wish to calculateREFERENCE110=0.079A reference value for a given contact, by default is 0WEIGHT110=1A weight value for a given contact, by default is 1SWITCH110={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS111=2650,3014the atoms involved in each of the contacts you wish to calculateREFERENCE111=0.044A reference value for a given contact, by default is 0WEIGHT111=1A weight value for a given contact, by default is 1SWITCH111={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS112=2650,3027the atoms involved in each of the contacts you wish to calculateREFERENCE112=0.002A reference value for a given contact, by default is 0WEIGHT112=1A weight value for a given contact, by default is 1SWITCH112={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS113=2663,2127the atoms involved in each of the contacts you wish to calculateREFERENCE113=0.032A reference value for a given contact, by default is 0WEIGHT113=1A weight value for a given contact, by default is 1SWITCH113={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS114=2663,2547the atoms involved in each of the contacts you wish to calculateREFERENCE114=0.135A reference value for a given contact, by default is 0WEIGHT114=1A weight value for a given contact, by default is 1SWITCH114={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS115=2663,2988the atoms involved in each of the contacts you wish to calculateREFERENCE115=0.092A reference value for a given contact, by default is 0WEIGHT115=1A weight value for a given contact, by default is 1SWITCH115={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS116=2663,2998the atoms involved in each of the contacts you wish to calculateREFERENCE116=0.149A reference value for a given contact, by default is 0WEIGHT116=1A weight value for a given contact, by default is 1SWITCH116={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS117=2663,3007the atoms involved in each of the contacts you wish to calculateREFERENCE117=0.311A reference value for a given contact, by default is 0WEIGHT117=1A weight value for a given contact, by default is 1SWITCH117={RATIONAL R_0=1.257}The switching functions to use for each of the contacts in your mapATOMS118=2663,3014the atoms involved in each of the contacts you wish to calculateREFERENCE118=0.223A reference value for a given contact, by default is 0WEIGHT118=1A weight value for a given contact, by default is 1SWITCH118={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS119=2664,2963the atoms involved in each of the contacts you wish to calculateREFERENCE119=0.060A reference value for a given contact, by default is 0WEIGHT119=1A weight value for a given contact, by default is 1SWITCH119={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS120=2664,2987the atoms involved in each of the contacts you wish to calculateREFERENCE120=0.072A reference value for a given contact, by default is 0WEIGHT120=1A weight value for a given contact, by default is 1SWITCH120={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS121=2664,2998the atoms involved in each of the contacts you wish to calculateREFERENCE121=0.068A reference value for a given contact, by default is 0WEIGHT121=1A weight value for a given contact, by default is 1SWITCH121={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS122=2671,2963the atoms involved in each of the contacts you wish to calculateREFERENCE122=0.209A reference value for a given contact, by default is 0WEIGHT122=1A weight value for a given contact, by default is 1SWITCH122={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS123=2671,2987the atoms involved in each of the contacts you wish to calculateREFERENCE123=0.183A reference value for a given contact, by default is 0WEIGHT123=1A weight value for a given contact, by default is 1SWITCH123={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS124=2671,2998the atoms involved in each of the contacts you wish to calculateREFERENCE124=0.018A reference value for a given contact, by default is 0WEIGHT124=1A weight value for a given contact, by default is 1SWITCH124={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS125=2680,2998the atoms involved in each of the contacts you wish to calculateREFERENCE125=0.001A reference value for a given contact, by default is 0WEIGHT125=1A weight value for a given contact, by default is 1SWITCH125={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS126=2681,2127the atoms involved in each of the contacts you wish to calculateREFERENCE126=0.019A reference value for a given contact, by default is 0WEIGHT126=1A weight value for a given contact, by default is 1SWITCH126={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS127=2681,2987the atoms involved in each of the contacts you wish to calculateREFERENCE127=0.009A reference value for a given contact, by default is 0WEIGHT127=1A weight value for a given contact, by default is 1SWITCH127={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS128=2683,2127the atoms involved in each of the contacts you wish to calculateREFERENCE128=0.017A reference value for a given contact, by default is 0WEIGHT128=1A weight value for a given contact, by default is 1SWITCH128={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS129=2683,2987the atoms involved in each of the contacts you wish to calculateREFERENCE129=0.111A reference value for a given contact, by default is 0WEIGHT129=1A weight value for a given contact, by default is 1SWITCH129={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS130=2690,2127the atoms involved in each of the contacts you wish to calculateREFERENCE130=0.009A reference value for a given contact, by default is 0WEIGHT130=1A weight value for a given contact, by default is 1SWITCH130={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS131=2691,2979the atoms involved in each of the contacts you wish to calculateREFERENCE131=0.162A reference value for a given contact, by default is 0WEIGHT131=1A weight value for a given contact, by default is 1SWITCH131={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS132=2701,2979the atoms involved in each of the contacts you wish to calculateREFERENCE132=0.010A reference value for a given contact, by default is 0WEIGHT132=3A weight value for a given contact, by default is 1SWITCH132={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS133=2705,2979the atoms involved in each of the contacts you wish to calculateREFERENCE133=0.035A reference value for a given contact, by default is 0WEIGHT133=1A weight value for a given contact, by default is 1SWITCH133={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS134=2706,2979the atoms involved in each of the contacts you wish to calculateREFERENCE134=0.040A reference value for a given contact, by default is 0WEIGHT134=1A weight value for a given contact, by default is 1SWITCH134={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS135=2708,2979the atoms involved in each of the contacts you wish to calculateREFERENCE135=0.366A reference value for a given contact, by default is 0WEIGHT135=1A weight value for a given contact, by default is 1SWITCH135={RATIONAL R_0=1.257}The switching functions to use for each of the contacts in your mapATOMS136=2712,2979the atoms involved in each of the contacts you wish to calculateREFERENCE136=0.374A reference value for a given contact, by default is 0WEIGHT136=1A weight value for a given contact, by default is 1SWITCH136={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS137=2438,745the atoms involved in each of the contacts you wish to calculateREFERENCE137=0.978A reference value for a given contact, by default is 0WEIGHT137=3A weight value for a given contact, by default is 1SWITCH137={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS138=2488,2521the atoms involved in each of the contacts you wish to calculateREFERENCE138=0.999A reference value for a given contact, by default is 0WEIGHT138=1A weight value for a given contact, by default is 1SWITCH138={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS139=2498,2540the atoms involved in each of the contacts you wish to calculateREFERENCE139=0.992A reference value for a given contact, by default is 0WEIGHT139=1A weight value for a given contact, by default is 1SWITCH139={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS140=2520,2559the atoms involved in each of the contacts you wish to calculateREFERENCE140=1.000A reference value for a given contact, by default is 0WEIGHT140=1A weight value for a given contact, by default is 1SWITCH140={RATIONAL R_0=1.257}The switching functions to use for each of the contacts in your mapATOMS141=2605,2650the atoms involved in each of the contacts you wish to calculateREFERENCE141=0.946A reference value for a given contact, by default is 0WEIGHT141=1A weight value for a given contact, by default is 1SWITCH141={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS142=2690,2713the atoms involved in each of the contacts you wish to calculateREFERENCE142=1.000A reference value for a given contact, by default is 0WEIGHT142=1A weight value for a given contact, by default is 1SWITCH142={RATIONAL R_0=1.257}The switching functions to use for each of the contacts in your mapATOMS143=765,814the atoms involved in each of the contacts you wish to calculateREFERENCE143=0.267A reference value for a given contact, by default is 0WEIGHT143=1A weight value for a given contact, by default is 1SWITCH143={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS144=765,821the atoms involved in each of the contacts you wish to calculateREFERENCE144=0.287A reference value for a given contact, by default is 0WEIGHT144=1A weight value for a given contact, by default is 1SWITCH144={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS145=765,829the atoms involved in each of the contacts you wish to calculateREFERENCE145=0.206A reference value for a given contact, by default is 0WEIGHT145=1A weight value for a given contact, by default is 1SWITCH145={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS146=769,390the atoms involved in each of the contacts you wish to calculateREFERENCE146=0.507A reference value for a given contact, by default is 0WEIGHT146=1A weight value for a given contact, by default is 1SWITCH146={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS147=769,393the atoms involved in each of the contacts you wish to calculateREFERENCE147=0.067A reference value for a given contact, by default is 0WEIGHT147=1A weight value for a given contact, by default is 1SWITCH147={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS148=769,814the atoms involved in each of the contacts you wish to calculateREFERENCE148=0.014A reference value for a given contact, by default is 0WEIGHT148=1A weight value for a given contact, by default is 1SWITCH148={RATIONAL R_0=0.426}The switching functions to use for each of the contacts in your mapATOMS149=769,822the atoms involved in each of the contacts you wish to calculateREFERENCE149=0.109A reference value for a given contact, by default is 0WEIGHT149=1A weight value for a given contact, by default is 1SWITCH149={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS150=769,829the atoms involved in each of the contacts you wish to calculateREFERENCE150=0.254A reference value for a given contact, by default is 0WEIGHT150=1A weight value for a given contact, by default is 1SWITCH150={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS151=775,812the atoms involved in each of the contacts you wish to calculateREFERENCE151=0.312A reference value for a given contact, by default is 0WEIGHT151=1A weight value for a given contact, by default is 1SWITCH151={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS152=775,814the atoms involved in each of the contacts you wish to calculateREFERENCE152=0.578A reference value for a given contact, by default is 0WEIGHT152=1A weight value for a given contact, by default is 1SWITCH152={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS153=775,822the atoms involved in each of the contacts you wish to calculateREFERENCE153=0.144A reference value for a given contact, by default is 0WEIGHT153=1A weight value for a given contact, by default is 1SWITCH153={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS154=775,829the atoms involved in each of the contacts you wish to calculateREFERENCE154=0.379A reference value for a given contact, by default is 0WEIGHT154=1A weight value for a given contact, by default is 1SWITCH154={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS155=776,829the atoms involved in each of the contacts you wish to calculateREFERENCE155=0.250A reference value for a given contact, by default is 0WEIGHT155=1A weight value for a given contact, by default is 1SWITCH155={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS156=780,822the atoms involved in each of the contacts you wish to calculateREFERENCE156=0.266A reference value for a given contact, by default is 0WEIGHT156=1A weight value for a given contact, by default is 1SWITCH156={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS157=780,829the atoms involved in each of the contacts you wish to calculateREFERENCE157=0.024A reference value for a given contact, by default is 0WEIGHT157=1A weight value for a given contact, by default is 1SWITCH157={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS158=789,822the atoms involved in each of the contacts you wish to calculateREFERENCE158=0.405A reference value for a given contact, by default is 0WEIGHT158=1A weight value for a given contact, by default is 1SWITCH158={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS159=789,829the atoms involved in each of the contacts you wish to calculateREFERENCE159=0.504A reference value for a given contact, by default is 0WEIGHT159=1A weight value for a given contact, by default is 1SWITCH159={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS160=789,836the atoms involved in each of the contacts you wish to calculateREFERENCE160=0.353A reference value for a given contact, by default is 0WEIGHT160=1A weight value for a given contact, by default is 1SWITCH160={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS161=822,755the atoms involved in each of the contacts you wish to calculateREFERENCE161=0.251A reference value for a given contact, by default is 0WEIGHT161=1A weight value for a given contact, by default is 1SWITCH161={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS162=822,1295the atoms involved in each of the contacts you wish to calculateREFERENCE162=0.170A reference value for a given contact, by default is 0WEIGHT162=1A weight value for a given contact, by default is 1SWITCH162={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS163=829,755the atoms involved in each of the contacts you wish to calculateREFERENCE163=0.089A reference value for a given contact, by default is 0WEIGHT163=1A weight value for a given contact, by default is 1SWITCH163={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS164=829,790the atoms involved in each of the contacts you wish to calculateREFERENCE164=0.485A reference value for a given contact, by default is 0WEIGHT164=1A weight value for a given contact, by default is 1SWITCH164={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS165=829,1270the atoms involved in each of the contacts you wish to calculateREFERENCE165=0.341A reference value for a given contact, by default is 0WEIGHT165=1A weight value for a given contact, by default is 1SWITCH165={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS166=829,1295the atoms involved in each of the contacts you wish to calculateREFERENCE166=0.265A reference value for a given contact, by default is 0WEIGHT166=1A weight value for a given contact, by default is 1SWITCH166={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS167=835,765the atoms involved in each of the contacts you wish to calculateREFERENCE167=0.433A reference value for a given contact, by default is 0WEIGHT167=1A weight value for a given contact, by default is 1SWITCH167={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS168=852,811the atoms involved in each of the contacts you wish to calculateREFERENCE168=0.248A reference value for a given contact, by default is 0WEIGHT168=1A weight value for a given contact, by default is 1SWITCH168={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS169=858,2465the atoms involved in each of the contacts you wish to calculateREFERENCE169=0.058A reference value for a given contact, by default is 0WEIGHT169=1A weight value for a given contact, by default is 1SWITCH169={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS170=858,2469the atoms involved in each of the contacts you wish to calculateREFERENCE170=0.494A reference value for a given contact, by default is 0WEIGHT170=1A weight value for a given contact, by default is 1SWITCH170={RATIONAL R_0=1.257}The switching functions to use for each of the contacts in your mapATOMS171=872,2465the atoms involved in each of the contacts you wish to calculateREFERENCE171=0.575A reference value for a given contact, by default is 0WEIGHT171=1A weight value for a given contact, by default is 1SWITCH171={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS172=873,745the atoms involved in each of the contacts you wish to calculateREFERENCE172=0.079A reference value for a given contact, by default is 0WEIGHT172=1A weight value for a given contact, by default is 1SWITCH172={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS173=883,745the atoms involved in each of the contacts you wish to calculateREFERENCE173=0.001A reference value for a given contact, by default is 0WEIGHT173=1A weight value for a given contact, by default is 1SWITCH173={RATIONAL R_0=0.426}The switching functions to use for each of the contacts in your mapATOMS174=883,1313the atoms involved in each of the contacts you wish to calculateREFERENCE174=0.068A reference value for a given contact, by default is 0WEIGHT174=1A weight value for a given contact, by default is 1SWITCH174={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS175=891,745the atoms involved in each of the contacts you wish to calculateREFERENCE175=0.001A reference value for a given contact, by default is 0WEIGHT175=1A weight value for a given contact, by default is 1SWITCH175={RATIONAL R_0=0.426}The switching functions to use for each of the contacts in your mapATOMS176=923,745the atoms involved in each of the contacts you wish to calculateREFERENCE176=0.005A reference value for a given contact, by default is 0WEIGHT176=1A weight value for a given contact, by default is 1SWITCH176={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS177=923,2465the atoms involved in each of the contacts you wish to calculateREFERENCE177=0.449A reference value for a given contact, by default is 0WEIGHT177=1A weight value for a given contact, by default is 1SWITCH177={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS178=933,745the atoms involved in each of the contacts you wish to calculateREFERENCE178=0.009A reference value for a given contact, by default is 0WEIGHT178=3A weight value for a given contact, by default is 1SWITCH178={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS179=933,2443the atoms involved in each of the contacts you wish to calculateREFERENCE179=0.425A reference value for a given contact, by default is 0WEIGHT179=1A weight value for a given contact, by default is 1SWITCH179={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS180=937,745the atoms involved in each of the contacts you wish to calculateREFERENCE180=0.217A reference value for a given contact, by default is 0WEIGHT180=1A weight value for a given contact, by default is 1SWITCH180={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS181=955,2528the atoms involved in each of the contacts you wish to calculateREFERENCE181=0.405A reference value for a given contact, by default is 0WEIGHT181=1A weight value for a given contact, by default is 1SWITCH181={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS182=968,2528the atoms involved in each of the contacts you wish to calculateREFERENCE182=0.469A reference value for a given contact, by default is 0WEIGHT182=1A weight value for a given contact, by default is 1SWITCH182={RATIONAL R_0=1.049}The switching functions to use for each of the contacts in your mapATOMS183=995,1122the atoms involved in each of the contacts you wish to calculateREFERENCE183=0.189A reference value for a given contact, by default is 0WEIGHT183=1A weight value for a given contact, by default is 1SWITCH183={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS184=995,1146the atoms involved in each of the contacts you wish to calculateREFERENCE184=0.168A reference value for a given contact, by default is 0WEIGHT184=1A weight value for a given contact, by default is 1SWITCH184={RATIONAL R_0=0.633}The switching functions to use for each of the contacts in your mapATOMS185=995,1355the atoms involved in each of the contacts you wish to calculateREFERENCE185=0.355A reference value for a given contact, by default is 0WEIGHT185=1A weight value for a given contact, by default is 1SWITCH185={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS186=790,883the atoms involved in each of the contacts you wish to calculateREFERENCE186=0.973A reference value for a given contact, by default is 0WEIGHT186=1A weight value for a given contact, by default is 1SWITCH186={RATIONAL R_0=0.841}The switching functions to use for each of the contacts in your mapATOMS187=829,1254the atoms involved in each of the contacts you wish to calculateREFERENCE187=0.964A reference value for a given contact, by default is 0WEIGHT187=1A weight value for a given contact, by default is 1SWITCH187={RATIONAL R_0=0.841}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 ---calculate the distance with respect to the provided reference contact map
# Confine the explored space The CONTACTMAP action with label cmap_inactive calculates the following quantities:lwall:
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=145,145,2.5the 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=100 # 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=0.75,0.75,0.15the widths of the Gaussian hillsPACE=500the frequency for hill additionGRID_MIN=0,0,-2the lower bounds for the gridGRID_MAX=155,155,3the upper bounds for the gridGRID_SPACING=0.35,0.35,0.075the 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=0.75,0.75,0.15the widths of the Gaussian hillsPACE=500the frequency for hill additionGRID_MIN=0,0,-2the lower bounds for the gridGRID_MAX=155,155,3the upper bounds for the gridGRID_SPACING=0.35,0.35,0.075the 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