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.pdba 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 a scalar quantityK745_D855:the pair of atom that we are calculating the distance betweenDISTANCECalculate 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 a scalar quantityMATHEVAL...An alias to the ef CUSTOM function. 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 cmapINCLUDEIncludes 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).file 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).file 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 uwall:the force constant for the wallUPPER_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 ene:ENERGYCalculate 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. 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 ... METADThis keyword specifies that different replicas have different values for this quantity. See here for more details.
The METAD action with label meta calculates the following quantities:
Quantity Description meta.bias the instantaneous value of the bias potential Print 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