Project ID: plumID:21.027
Source: A763-Y764insFQEA/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_FQEA.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=1-4779 # 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=745,1078 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=745,2583the 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_fqea.dat # The command: # INCLUDE FILE=cmap_active_fqea.dat # ensures PLUMED loads the contents of the file called cmap_active_fqea.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=2588,1078the atoms involved in each of the contacts you wish to calculateREFERENCE1=0.948A reference value for a given contact, by default is 0WEIGHT1=1A weight value for a given contact, by default is 1SWITCH1={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS2=2588,1082the atoms involved in each of the contacts you wish to calculateREFERENCE2=0.812A reference value for a given contact, by default is 0WEIGHT2=1A weight value for a given contact, by default is 1SWITCH2={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS3=2588,1118the atoms involved in each of the contacts you wish to calculateREFERENCE3=0.873A reference value for a given contact, by default is 0WEIGHT3=1A weight value for a given contact, by default is 1SWITCH3={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS4=2595,1078the atoms involved in each of the contacts you wish to calculateREFERENCE4=0.766A reference value for a given contact, by default is 0WEIGHT4=1A weight value for a given contact, by default is 1SWITCH4={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS5=2595,1082the atoms involved in each of the contacts you wish to calculateREFERENCE5=0.800A reference value for a given contact, by default is 0WEIGHT5=1A weight value for a given contact, by default is 1SWITCH5={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS6=2595,1118the atoms involved in each of the contacts you wish to calculateREFERENCE6=0.872A reference value for a given contact, by default is 0WEIGHT6=1A weight value for a given contact, by default is 1SWITCH6={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS7=2595,2636the atoms involved in each of the contacts you wish to calculateREFERENCE7=0.841A reference value for a given contact, by default is 0WEIGHT7=1A weight value for a given contact, by default is 1SWITCH7={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS8=2595,2643the atoms involved in each of the contacts you wish to calculateREFERENCE8=0.843A reference value for a given contact, by default is 0WEIGHT8=1A weight value for a given contact, by default is 1SWITCH8={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS9=2607,1118the atoms involved in each of the contacts you wish to calculateREFERENCE9=0.825A reference value for a given contact, by default is 0WEIGHT9=1A weight value for a given contact, by default is 1SWITCH9={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS10=2607,1140the atoms involved in each of the contacts you wish to calculateREFERENCE10=0.063A reference value for a given contact, by default is 0WEIGHT10=1A weight value for a given contact, by default is 1SWITCH10={RATIONAL R_0=0.464}The switching functions to use for each of the contacts in your mapATOMS11=2607,2634the atoms involved in each of the contacts you wish to calculateREFERENCE11=0.999A reference value for a given contact, by default is 0WEIGHT11=1A weight value for a given contact, by default is 1SWITCH11={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS12=2607,2636the atoms involved in each of the contacts you wish to calculateREFERENCE12=0.996A reference value for a given contact, by default is 0WEIGHT12=1A weight value for a given contact, by default is 1SWITCH12={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS13=2608,1061the atoms involved in each of the contacts you wish to calculateREFERENCE13=0.070A reference value for a given contact, by default is 0WEIGHT13=1A weight value for a given contact, by default is 1SWITCH13={RATIONAL R_0=0.464}The switching functions to use for each of the contacts in your mapATOMS14=2608,1078the atoms involved in each of the contacts you wish to calculateREFERENCE14=0.494A reference value for a given contact, by default is 0WEIGHT14=1A weight value for a given contact, by default is 1SWITCH14={RATIONAL R_0=0.464}The switching functions to use for each of the contacts in your mapATOMS15=2610,1061the atoms involved in each of the contacts you wish to calculateREFERENCE15=0.968A reference value for a given contact, by default is 0WEIGHT15=1A weight value for a given contact, by default is 1SWITCH15={RATIONAL R_0=1.070}The switching functions to use for each of the contacts in your mapATOMS16=2614,1061the atoms involved in each of the contacts you wish to calculateREFERENCE16=0.785A reference value for a given contact, by default is 0WEIGHT16=1A weight value for a given contact, by default is 1SWITCH16={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS17=2614,2660the atoms involved in each of the contacts you wish to calculateREFERENCE17=0.982A reference value for a given contact, by default is 0WEIGHT17=1A weight value for a given contact, by default is 1SWITCH17={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS18=2615,2660the atoms involved in each of the contacts you wish to calculateREFERENCE18=0.872A reference value for a given contact, by default is 0WEIGHT18=1A weight value for a given contact, by default is 1SWITCH18={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS19=2622,2256the atoms involved in each of the contacts you wish to calculateREFERENCE19=0.846A reference value for a given contact, by default is 0WEIGHT19=1A weight value for a given contact, by default is 1SWITCH19={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS20=2622,2272the atoms involved in each of the contacts you wish to calculateREFERENCE20=0.843A reference value for a given contact, by default is 0WEIGHT20=1A weight value for a given contact, by default is 1SWITCH20={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS21=2622,2281the atoms involved in each of the contacts you wish to calculateREFERENCE21=0.847A reference value for a given contact, by default is 0WEIGHT21=1A weight value for a given contact, by default is 1SWITCH21={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS22=2622,2288the atoms involved in each of the contacts you wish to calculateREFERENCE22=0.964A reference value for a given contact, by default is 0WEIGHT22=1A weight value for a given contact, by default is 1SWITCH22={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS23=2622,2660the atoms involved in each of the contacts you wish to calculateREFERENCE23=0.518A reference value for a given contact, by default is 0WEIGHT23=1A weight value for a given contact, by default is 1SWITCH23={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS24=2633,2660the atoms involved in each of the contacts you wish to calculateREFERENCE24=0.969A reference value for a given contact, by default is 0WEIGHT24=1A weight value for a given contact, by default is 1SWITCH24={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS25=2634,1118the atoms involved in each of the contacts you wish to calculateREFERENCE25=0.907A reference value for a given contact, by default is 0WEIGHT25=1A weight value for a given contact, by default is 1SWITCH25={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS26=2634,2212the atoms involved in each of the contacts you wish to calculateREFERENCE26=0.499A reference value for a given contact, by default is 0WEIGHT26=1A weight value for a given contact, by default is 1SWITCH26={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS27=2636,1118the atoms involved in each of the contacts you wish to calculateREFERENCE27=0.944A reference value for a given contact, by default is 0WEIGHT27=1A weight value for a given contact, by default is 1SWITCH27={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS28=2636,2212the atoms involved in each of the contacts you wish to calculateREFERENCE28=0.981A reference value for a given contact, by default is 0WEIGHT28=1A weight value for a given contact, by default is 1SWITCH28={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS29=2636,2239the atoms involved in each of the contacts you wish to calculateREFERENCE29=0.998A reference value for a given contact, by default is 0WEIGHT29=1A weight value for a given contact, by default is 1SWITCH29={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS30=2643,1118the atoms involved in each of the contacts you wish to calculateREFERENCE30=0.911A reference value for a given contact, by default is 0WEIGHT30=1A weight value for a given contact, by default is 1SWITCH30={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS31=2643,2212the atoms involved in each of the contacts you wish to calculateREFERENCE31=0.268A reference value for a given contact, by default is 0WEIGHT31=1A weight value for a given contact, by default is 1SWITCH31={RATIONAL R_0=0.464}The switching functions to use for each of the contacts in your mapATOMS32=2644,2204the atoms involved in each of the contacts you wish to calculateREFERENCE32=0.716A reference value for a given contact, by default is 0WEIGHT32=1A weight value for a given contact, by default is 1SWITCH32={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS33=2644,2212the atoms involved in each of the contacts you wish to calculateREFERENCE33=0.972A reference value for a given contact, by default is 0WEIGHT33=1A weight value for a given contact, by default is 1SWITCH33={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS34=2644,2223the atoms involved in each of the contacts you wish to calculateREFERENCE34=0.922A reference value for a given contact, by default is 0WEIGHT34=1A weight value for a given contact, by default is 1SWITCH34={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS35=2644,2228the atoms involved in each of the contacts you wish to calculateREFERENCE35=0.744A reference value for a given contact, by default is 0WEIGHT35=1A weight value for a given contact, by default is 1SWITCH35={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS36=2644,2239the atoms involved in each of the contacts you wish to calculateREFERENCE36=0.996A reference value for a given contact, by default is 0WEIGHT36=1A weight value for a given contact, by default is 1SWITCH36={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS37=2644,2614the atoms involved in each of the contacts you wish to calculateREFERENCE37=0.494A reference value for a given contact, by default is 0WEIGHT37=1A weight value for a given contact, by default is 1SWITCH37={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS38=2644,2795the atoms involved in each of the contacts you wish to calculateREFERENCE38=0.064A reference value for a given contact, by default is 0WEIGHT38=1A weight value for a given contact, by default is 1SWITCH38={RATIONAL R_0=0.464}The switching functions to use for each of the contacts in your mapATOMS39=2660,2795the atoms involved in each of the contacts you wish to calculateREFERENCE39=0.125A reference value for a given contact, by default is 0WEIGHT39=1A weight value for a given contact, by default is 1SWITCH39={RATIONAL R_0=0.464}The switching functions to use for each of the contacts in your mapATOMS40=2665,2205the atoms involved in each of the contacts you wish to calculateREFERENCE40=0.987A reference value for a given contact, by default is 0WEIGHT40=1A weight value for a given contact, by default is 1SWITCH40={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS41=2665,2212the atoms involved in each of the contacts you wish to calculateREFERENCE41=0.993A reference value for a given contact, by default is 0WEIGHT41=1A weight value for a given contact, by default is 1SWITCH41={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS42=2665,2224the atoms involved in each of the contacts you wish to calculateREFERENCE42=0.996A reference value for a given contact, by default is 0WEIGHT42=1A weight value for a given contact, by default is 1SWITCH42={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS43=2665,2228the atoms involved in each of the contacts you wish to calculateREFERENCE43=0.970A reference value for a given contact, by default is 0WEIGHT43=1A weight value for a given contact, by default is 1SWITCH43={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS44=2665,2795the atoms involved in each of the contacts you wish to calculateREFERENCE44=0.360A reference value for a given contact, by default is 0WEIGHT44=1A weight value for a given contact, by default is 1SWITCH44={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS45=2666,2172the atoms involved in each of the contacts you wish to calculateREFERENCE45=0.551A reference value for a given contact, by default is 0WEIGHT45=1A weight value for a given contact, by default is 1SWITCH45={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS46=2666,2180the atoms involved in each of the contacts you wish to calculateREFERENCE46=0.636A reference value for a given contact, by default is 0WEIGHT46=1A weight value for a given contact, by default is 1SWITCH46={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS47=2666,2204the atoms involved in each of the contacts you wish to calculateREFERENCE47=0.994A reference value for a given contact, by default is 0WEIGHT47=1A weight value for a given contact, by default is 1SWITCH47={RATIONAL R_0=1.070}The switching functions to use for each of the contacts in your mapATOMS48=2666,2212the atoms involved in each of the contacts you wish to calculateREFERENCE48=0.989A reference value for a given contact, by default is 0WEIGHT48=1A weight value for a given contact, by default is 1SWITCH48={RATIONAL R_0=1.070}The switching functions to use for each of the contacts in your mapATOMS49=2673,1118the atoms involved in each of the contacts you wish to calculateREFERENCE49=0.840A reference value for a given contact, by default is 0WEIGHT49=1A weight value for a given contact, by default is 1SWITCH49={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS50=2673,2172the atoms involved in each of the contacts you wish to calculateREFERENCE50=0.964A reference value for a given contact, by default is 0WEIGHT50=1A weight value for a given contact, by default is 1SWITCH50={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS51=2673,2180the atoms involved in each of the contacts you wish to calculateREFERENCE51=0.851A reference value for a given contact, by default is 0WEIGHT51=1A weight value for a given contact, by default is 1SWITCH51={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS52=2673,2204the atoms involved in each of the contacts you wish to calculateREFERENCE52=0.919A reference value for a given contact, by default is 0WEIGHT52=1A weight value for a given contact, by default is 1SWITCH52={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS53=2673,2205the atoms involved in each of the contacts you wish to calculateREFERENCE53=0.931A reference value for a given contact, by default is 0WEIGHT53=1A weight value for a given contact, by default is 1SWITCH53={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS54=2673,2212the atoms involved in each of the contacts you wish to calculateREFERENCE54=0.968A reference value for a given contact, by default is 0WEIGHT54=1A weight value for a given contact, by default is 1SWITCH54={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS55=2684,2172the atoms involved in each of the contacts you wish to calculateREFERENCE55=0.665A reference value for a given contact, by default is 0WEIGHT55=1A weight value for a given contact, by default is 1SWITCH55={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS56=2684,2205the atoms involved in each of the contacts you wish to calculateREFERENCE56=0.642A reference value for a given contact, by default is 0WEIGHT56=1A weight value for a given contact, by default is 1SWITCH56={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS57=2684,2212the atoms involved in each of the contacts you wish to calculateREFERENCE57=0.889A reference value for a given contact, by default is 0WEIGHT57=1A weight value for a given contact, by default is 1SWITCH57={RATIONAL R_0=1.070}The switching functions to use for each of the contacts in your mapATOMS58=2685,2204the atoms involved in each of the contacts you wish to calculateREFERENCE58=1.000A reference value for a given contact, by default is 0WEIGHT58=1A weight value for a given contact, by default is 1SWITCH58={RATIONAL R_0=1.222}The switching functions to use for each of the contacts in your mapATOMS59=2685,2228the atoms involved in each of the contacts you wish to calculateREFERENCE59=0.920A reference value for a given contact, by default is 0WEIGHT59=1A weight value for a given contact, by default is 1SWITCH59={RATIONAL R_0=1.070}The switching functions to use for each of the contacts in your mapATOMS60=2685,2746the atoms involved in each of the contacts you wish to calculateREFERENCE60=0.975A reference value for a given contact, by default is 0WEIGHT60=1A weight value for a given contact, by default is 1SWITCH60={RATIONAL R_0=1.070}The switching functions to use for each of the contacts in your mapATOMS61=2685,2750the atoms involved in each of the contacts you wish to calculateREFERENCE61=0.748A reference value for a given contact, by default is 0WEIGHT61=1A weight value for a given contact, by default is 1SWITCH61={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS62=2692,2204the atoms involved in each of the contacts you wish to calculateREFERENCE62=0.994A reference value for a given contact, by default is 0WEIGHT62=1A weight value for a given contact, by default is 1SWITCH62={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS63=2692,2224the atoms involved in each of the contacts you wish to calculateREFERENCE63=0.889A reference value for a given contact, by default is 0WEIGHT63=1A weight value for a given contact, by default is 1SWITCH63={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS64=2692,2228the atoms involved in each of the contacts you wish to calculateREFERENCE64=0.839A reference value for a given contact, by default is 0WEIGHT64=1A weight value for a given contact, by default is 1SWITCH64={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS65=2692,2746the atoms involved in each of the contacts you wish to calculateREFERENCE65=0.951A reference value for a given contact, by default is 0WEIGHT65=1A weight value for a given contact, by default is 1SWITCH65={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS66=2692,2750the atoms involved in each of the contacts you wish to calculateREFERENCE66=0.995A reference value for a given contact, by default is 0WEIGHT66=1A weight value for a given contact, by default is 1SWITCH66={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS67=2703,2224the atoms involved in each of the contacts you wish to calculateREFERENCE67=0.617A reference value for a given contact, by default is 0WEIGHT67=1A weight value for a given contact, by default is 1SWITCH67={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS68=2704,2746the atoms involved in each of the contacts you wish to calculateREFERENCE68=0.977A reference value for a given contact, by default is 0WEIGHT68=1A weight value for a given contact, by default is 1SWITCH68={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS69=2736,2692the atoms involved in each of the contacts you wish to calculateREFERENCE69=0.552A reference value for a given contact, by default is 0WEIGHT69=1A weight value for a given contact, by default is 1SWITCH69={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS70=2746,2684the atoms involved in each of the contacts you wish to calculateREFERENCE70=0.979A reference value for a given contact, by default is 0WEIGHT70=1A weight value for a given contact, by default is 1SWITCH70={RATIONAL R_0=1.070}The switching functions to use for each of the contacts in your mapATOMS71=2751,3172the atoms involved in each of the contacts you wish to calculateREFERENCE71=0.963A reference value for a given contact, by default is 0WEIGHT71=1A weight value for a given contact, by default is 1SWITCH71={RATIONAL R_0=1.222}The switching functions to use for each of the contacts in your mapATOMS72=2751,3177the atoms involved in each of the contacts you wish to calculateREFERENCE72=0.217A reference value for a given contact, by default is 0WEIGHT72=1A weight value for a given contact, by default is 1SWITCH72={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS73=2772,3177the atoms involved in each of the contacts you wish to calculateREFERENCE73=0.978A reference value for a given contact, by default is 0WEIGHT73=1A weight value for a given contact, by default is 1SWITCH73={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS74=2773,3143the atoms involved in each of the contacts you wish to calculateREFERENCE74=0.583A reference value for a given contact, by default is 0WEIGHT74=1A weight value for a given contact, by default is 1SWITCH74={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS75=2773,3172the atoms involved in each of the contacts you wish to calculateREFERENCE75=0.984A reference value for a given contact, by default is 0WEIGHT75=1A weight value for a given contact, by default is 1SWITCH75={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS76=2783,3143the atoms involved in each of the contacts you wish to calculateREFERENCE76=0.961A reference value for a given contact, by default is 0WEIGHT76=1A weight value for a given contact, by default is 1SWITCH76={RATIONAL R_0=1.070}The switching functions to use for each of the contacts in your mapATOMS77=2783,3152the atoms involved in each of the contacts you wish to calculateREFERENCE77=0.770A reference value for a given contact, by default is 0WEIGHT77=1A weight value for a given contact, by default is 1SWITCH77={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS78=2783,3172the atoms involved in each of the contacts you wish to calculateREFERENCE78=0.716A reference value for a given contact, by default is 0WEIGHT78=1A weight value for a given contact, by default is 1SWITCH78={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS79=2787,3143the atoms involved in each of the contacts you wish to calculateREFERENCE79=0.891A reference value for a given contact, by default is 0WEIGHT79=1A weight value for a given contact, by default is 1SWITCH79={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS80=2787,3152the atoms involved in each of the contacts you wish to calculateREFERENCE80=0.826A reference value for a given contact, by default is 0WEIGHT80=1A weight value for a given contact, by default is 1SWITCH80={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS81=2788,3132the atoms involved in each of the contacts you wish to calculateREFERENCE81=0.968A reference value for a given contact, by default is 0WEIGHT81=1A weight value for a given contact, by default is 1SWITCH81={RATIONAL R_0=1.070}The switching functions to use for each of the contacts in your mapATOMS82=2788,3143the atoms involved in each of the contacts you wish to calculateREFERENCE82=0.986A reference value for a given contact, by default is 0WEIGHT82=1A weight value for a given contact, by default is 1SWITCH82={RATIONAL R_0=1.222}The switching functions to use for each of the contacts in your mapATOMS83=2788,3151the atoms involved in each of the contacts you wish to calculateREFERENCE83=0.965A reference value for a given contact, by default is 0WEIGHT83=1A weight value for a given contact, by default is 1SWITCH83={RATIONAL R_0=1.070}The switching functions to use for each of the contacts in your mapATOMS84=2788,3159the atoms involved in each of the contacts you wish to calculateREFERENCE84=0.936A reference value for a given contact, by default is 0WEIGHT84=1A weight value for a given contact, by default is 1SWITCH84={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS85=2788,3172the atoms involved in each of the contacts you wish to calculateREFERENCE85=0.999A reference value for a given contact, by default is 0WEIGHT85=1A weight value for a given contact, by default is 1SWITCH85={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS86=2795,2272the atoms involved in each of the contacts you wish to calculateREFERENCE86=0.964A reference value for a given contact, by default is 0WEIGHT86=1A weight value for a given contact, by default is 1SWITCH86={RATIONAL R_0=1.070}The switching functions to use for each of the contacts in your mapATOMS87=2795,3132the atoms involved in each of the contacts you wish to calculateREFERENCE87=0.801A reference value for a given contact, by default is 0WEIGHT87=1A weight value for a given contact, by default is 1SWITCH87={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS88=2795,3133the atoms involved in each of the contacts you wish to calculateREFERENCE88=0.772A reference value for a given contact, by default is 0WEIGHT88=1A weight value for a given contact, by default is 1SWITCH88={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS89=2795,3143the atoms involved in each of the contacts you wish to calculateREFERENCE89=0.645A reference value for a given contact, by default is 0WEIGHT89=1A weight value for a given contact, by default is 1SWITCH89={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS90=2795,3151the atoms involved in each of the contacts you wish to calculateREFERENCE90=0.746A reference value for a given contact, by default is 0WEIGHT90=1A weight value for a given contact, by default is 1SWITCH90={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS91=2795,3152the atoms involved in each of the contacts you wish to calculateREFERENCE91=0.619A reference value for a given contact, by default is 0WEIGHT91=1A weight value for a given contact, by default is 1SWITCH91={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS92=2795,3159the atoms involved in each of the contacts you wish to calculateREFERENCE92=0.944A reference value for a given contact, by default is 0WEIGHT92=1A weight value for a given contact, by default is 1SWITCH92={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS93=2795,3172the atoms involved in each of the contacts you wish to calculateREFERENCE93=0.963A reference value for a given contact, by default is 0WEIGHT93=1A weight value for a given contact, by default is 1SWITCH93={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS94=2808,2272the atoms involved in each of the contacts you wish to calculateREFERENCE94=0.946A reference value for a given contact, by default is 0WEIGHT94=1A weight value for a given contact, by default is 1SWITCH94={RATIONAL R_0=1.070}The switching functions to use for each of the contacts in your mapATOMS95=2808,3133the atoms involved in each of the contacts you wish to calculateREFERENCE95=0.998A reference value for a given contact, by default is 0WEIGHT95=1A weight value for a given contact, by default is 1SWITCH95={RATIONAL R_0=1.222}The switching functions to use for each of the contacts in your mapATOMS96=2808,3143the atoms involved in each of the contacts you wish to calculateREFERENCE96=0.991A reference value for a given contact, by default is 0WEIGHT96=1A weight value for a given contact, by default is 1SWITCH96={RATIONAL R_0=1.070}The switching functions to use for each of the contacts in your mapATOMS97=2808,3152the atoms involved in each of the contacts you wish to calculateREFERENCE97=0.999A reference value for a given contact, by default is 0WEIGHT97=1A weight value for a given contact, by default is 1SWITCH97={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS98=2808,3159the atoms involved in each of the contacts you wish to calculateREFERENCE98=0.989A reference value for a given contact, by default is 0WEIGHT98=1A weight value for a given contact, by default is 1SWITCH98={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS99=2809,3108the atoms involved in each of the contacts you wish to calculateREFERENCE99=0.874A reference value for a given contact, by default is 0WEIGHT99=1A weight value for a given contact, by default is 1SWITCH99={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS100=2809,3132the atoms involved in each of the contacts you wish to calculateREFERENCE100=0.988A reference value for a given contact, by default is 0WEIGHT100=1A weight value for a given contact, by default is 1SWITCH100={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS101=2809,3143the atoms involved in each of the contacts you wish to calculateREFERENCE101=0.978A reference value for a given contact, by default is 0WEIGHT101=1A weight value for a given contact, by default is 1SWITCH101={RATIONAL R_0=1.070}The switching functions to use for each of the contacts in your mapATOMS102=2816,3108the atoms involved in each of the contacts you wish to calculateREFERENCE102=0.885A reference value for a given contact, by default is 0WEIGHT102=1A weight value for a given contact, by default is 1SWITCH102={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS103=2816,3132the atoms involved in each of the contacts you wish to calculateREFERENCE103=0.917A reference value for a given contact, by default is 0WEIGHT103=1A weight value for a given contact, by default is 1SWITCH103={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS104=2816,3143the atoms involved in each of the contacts you wish to calculateREFERENCE104=0.856A reference value for a given contact, by default is 0WEIGHT104=1A weight value for a given contact, by default is 1SWITCH104={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS105=2825,3143the atoms involved in each of the contacts you wish to calculateREFERENCE105=0.482A reference value for a given contact, by default is 0WEIGHT105=1A weight value for a given contact, by default is 1SWITCH105={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS106=2826,2272the atoms involved in each of the contacts you wish to calculateREFERENCE106=0.916A reference value for a given contact, by default is 0WEIGHT106=1A weight value for a given contact, by default is 1SWITCH106={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS107=2826,3132the atoms involved in each of the contacts you wish to calculateREFERENCE107=0.994A reference value for a given contact, by default is 0WEIGHT107=1A weight value for a given contact, by default is 1SWITCH107={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS108=2828,2272the atoms involved in each of the contacts you wish to calculateREFERENCE108=0.948A reference value for a given contact, by default is 0WEIGHT108=1A weight value for a given contact, by default is 1SWITCH108={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS109=2828,3132the atoms involved in each of the contacts you wish to calculateREFERENCE109=0.973A reference value for a given contact, by default is 0WEIGHT109=1A weight value for a given contact, by default is 1SWITCH109={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS110=2835,2272the atoms involved in each of the contacts you wish to calculateREFERENCE110=0.530A reference value for a given contact, by default is 0WEIGHT110=1A weight value for a given contact, by default is 1SWITCH110={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS111=2583,745the atoms involved in each of the contacts you wish to calculateREFERENCE111=0.481A reference value for a given contact, by default is 0WEIGHT111=3A weight value for a given contact, by default is 1SWITCH111={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS112=2633,2666the atoms involved in each of the contacts you wish to calculateREFERENCE112=0.968A reference value for a given contact, by default is 0WEIGHT112=1A weight value for a given contact, by default is 1SWITCH112={RATIONAL R_0=1.222}The switching functions to use for each of the contacts in your mapATOMS113=2643,2685the atoms involved in each of the contacts you wish to calculateREFERENCE113=0.854A reference value for a given contact, by default is 0WEIGHT113=1A weight value for a given contact, by default is 1SWITCH113={RATIONAL R_0=1.070}The switching functions to use for each of the contacts in your mapATOMS114=2644,2272the atoms involved in each of the contacts you wish to calculateREFERENCE114=0.162A reference value for a given contact, by default is 0WEIGHT114=1A weight value for a given contact, by default is 1SWITCH114={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS115=2665,2704the atoms involved in each of the contacts you wish to calculateREFERENCE115=0.798A reference value for a given contact, by default is 0WEIGHT115=1A weight value for a given contact, by default is 1SWITCH115={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS116=2828,2858the atoms involved in each of the contacts you wish to calculateREFERENCE116=0.355A reference value for a given contact, by default is 0WEIGHT116=1A weight value for a given contact, by default is 1SWITCH116={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS117=2835,2858the atoms involved in each of the contacts you wish to calculateREFERENCE117=0.912A reference value for a given contact, by default is 0WEIGHT117=1A weight value for a given contact, by default is 1SWITCH117={RATIONAL R_0=1.222}The switching functions to use for each of the contacts in your mapATOMS118=895,966the atoms involved in each of the contacts you wish to calculateREFERENCE118=0.625A reference value for a given contact, by default is 0WEIGHT118=1A weight value for a given contact, by default is 1SWITCH118={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS119=897,833the atoms involved in each of the contacts you wish to calculateREFERENCE119=0.624A reference value for a given contact, by default is 0WEIGHT119=1A weight value for a given contact, by default is 1SWITCH119={RATIONAL R_0=0.464}The switching functions to use for each of the contacts in your mapATOMS120=897,966the atoms involved in each of the contacts you wish to calculateREFERENCE120=0.986A reference value for a given contact, by default is 0WEIGHT120=1A weight value for a given contact, by default is 1SWITCH120={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS121=904,966the atoms involved in each of the contacts you wish to calculateREFERENCE121=0.744A reference value for a given contact, by default is 0WEIGHT121=1A weight value for a given contact, by default is 1SWITCH121={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS122=905,966the atoms involved in each of the contacts you wish to calculateREFERENCE122=0.948A reference value for a given contact, by default is 0WEIGHT122=1A weight value for a given contact, by default is 1SWITCH122={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS123=905,982the atoms involved in each of the contacts you wish to calculateREFERENCE123=0.553A reference value for a given contact, by default is 0WEIGHT123=1A weight value for a given contact, by default is 1SWITCH123={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS124=912,966the atoms involved in each of the contacts you wish to calculateREFERENCE124=0.480A reference value for a given contact, by default is 0WEIGHT124=1A weight value for a given contact, by default is 1SWITCH124={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS125=918,966the atoms involved in each of the contacts you wish to calculateREFERENCE125=0.967A reference value for a given contact, by default is 0WEIGHT125=1A weight value for a given contact, by default is 1SWITCH125={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS126=918,975the atoms involved in each of the contacts you wish to calculateREFERENCE126=0.999A reference value for a given contact, by default is 0WEIGHT126=1A weight value for a given contact, by default is 1SWITCH126={RATIONAL R_0=1.070}The switching functions to use for each of the contacts in your mapATOMS127=918,982the atoms involved in each of the contacts you wish to calculateREFERENCE127=0.987A reference value for a given contact, by default is 0WEIGHT127=1A weight value for a given contact, by default is 1SWITCH127={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS128=919,982the atoms involved in each of the contacts you wish to calculateREFERENCE128=0.991A reference value for a given contact, by default is 0WEIGHT128=1A weight value for a given contact, by default is 1SWITCH128={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS129=919,993the atoms involved in each of the contacts you wish to calculateREFERENCE129=0.770A reference value for a given contact, by default is 0WEIGHT129=1A weight value for a given contact, by default is 1SWITCH129={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS130=940,975the atoms involved in each of the contacts you wish to calculateREFERENCE130=0.993A reference value for a given contact, by default is 0WEIGHT130=1A weight value for a given contact, by default is 1SWITCH130={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS131=940,982the atoms involved in each of the contacts you wish to calculateREFERENCE131=0.989A reference value for a given contact, by default is 0WEIGHT131=1A weight value for a given contact, by default is 1SWITCH131={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS132=940,994the atoms involved in each of the contacts you wish to calculateREFERENCE132=0.999A reference value for a given contact, by default is 0WEIGHT132=1A weight value for a given contact, by default is 1SWITCH132={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS133=941,1001the atoms involved in each of the contacts you wish to calculateREFERENCE133=0.853A reference value for a given contact, by default is 0WEIGHT133=1A weight value for a given contact, by default is 1SWITCH133={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS134=955,994the atoms involved in each of the contacts you wish to calculateREFERENCE134=0.999A reference value for a given contact, by default is 0WEIGHT134=1A weight value for a given contact, by default is 1SWITCH134={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS135=955,1001the atoms involved in each of the contacts you wish to calculateREFERENCE135=0.992A reference value for a given contact, by default is 0WEIGHT135=1A weight value for a given contact, by default is 1SWITCH135={RATIONAL R_0=1.070}The switching functions to use for each of the contacts in your mapATOMS136=955,1006the atoms involved in each of the contacts you wish to calculateREFERENCE136=0.998A reference value for a given contact, by default is 0WEIGHT136=1A weight value for a given contact, by default is 1SWITCH136={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS137=956,378the atoms involved in each of the contacts you wish to calculateREFERENCE137=0.726A reference value for a given contact, by default is 0WEIGHT137=1A weight value for a given contact, by default is 1SWITCH137={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS138=956,773the atoms involved in each of the contacts you wish to calculateREFERENCE138=0.961A reference value for a given contact, by default is 0WEIGHT138=1A weight value for a given contact, by default is 1SWITCH138={RATIONAL R_0=1.222}The switching functions to use for each of the contacts in your mapATOMS139=956,897the atoms involved in each of the contacts you wish to calculateREFERENCE139=0.969A reference value for a given contact, by default is 0WEIGHT139=1A weight value for a given contact, by default is 1SWITCH139={RATIONAL R_0=1.070}The switching functions to use for each of the contacts in your mapATOMS140=966,378the atoms involved in each of the contacts you wish to calculateREFERENCE140=0.984A reference value for a given contact, by default is 0WEIGHT140=1A weight value for a given contact, by default is 1SWITCH140={RATIONAL R_0=1.070}The switching functions to use for each of the contacts in your mapATOMS141=966,773the atoms involved in each of the contacts you wish to calculateREFERENCE141=0.995A reference value for a given contact, by default is 0WEIGHT141=1A weight value for a given contact, by default is 1SWITCH141={RATIONAL R_0=1.222}The switching functions to use for each of the contacts in your mapATOMS142=966,919the atoms involved in each of the contacts you wish to calculateREFERENCE142=0.115A reference value for a given contact, by default is 0WEIGHT142=1A weight value for a given contact, by default is 1SWITCH142={RATIONAL R_0=0.464}The switching functions to use for each of the contacts in your mapATOMS143=974,378the atoms involved in each of the contacts you wish to calculateREFERENCE143=0.285A reference value for a given contact, by default is 0WEIGHT143=1A weight value for a given contact, by default is 1SWITCH143={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS144=974,773the atoms involved in each of the contacts you wish to calculateREFERENCE144=0.113A reference value for a given contact, by default is 0WEIGHT144=1A weight value for a given contact, by default is 1SWITCH144={RATIONAL R_0=0.464}The switching functions to use for each of the contacts in your mapATOMS145=982,941the atoms involved in each of the contacts you wish to calculateREFERENCE145=0.698A reference value for a given contact, by default is 0WEIGHT145=1A weight value for a given contact, by default is 1SWITCH145={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS146=1001,940the atoms involved in each of the contacts you wish to calculateREFERENCE146=0.896A reference value for a given contact, by default is 0WEIGHT146=1A weight value for a given contact, by default is 1SWITCH146={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS147=1038,1429the atoms involved in each of the contacts you wish to calculateREFERENCE147=0.500A reference value for a given contact, by default is 0WEIGHT147=1A weight value for a given contact, by default is 1SWITCH147={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS148=1051,2614the atoms involved in each of the contacts you wish to calculateREFERENCE148=0.696A reference value for a given contact, by default is 0WEIGHT148=1A weight value for a given contact, by default is 1SWITCH148={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS149=1068,745the atoms involved in each of the contacts you wish to calculateREFERENCE149=0.873A reference value for a given contact, by default is 0WEIGHT149=1A weight value for a given contact, by default is 1SWITCH149={RATIONAL R_0=1.070}The switching functions to use for each of the contacts in your mapATOMS150=1068,1465the atoms involved in each of the contacts you wish to calculateREFERENCE150=0.855A reference value for a given contact, by default is 0WEIGHT150=1A weight value for a given contact, by default is 1SWITCH150={RATIONAL R_0=1.070}The switching functions to use for each of the contacts in your mapATOMS151=1068,2595the atoms involved in each of the contacts you wish to calculateREFERENCE151=0.303A reference value for a given contact, by default is 0WEIGHT151=1A weight value for a given contact, by default is 1SWITCH151={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS152=1068,2607the atoms involved in each of the contacts you wish to calculateREFERENCE152=0.728A reference value for a given contact, by default is 0WEIGHT152=1A weight value for a given contact, by default is 1SWITCH152={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS153=1068,2610the atoms involved in each of the contacts you wish to calculateREFERENCE153=0.881A reference value for a given contact, by default is 0WEIGHT153=1A weight value for a given contact, by default is 1SWITCH153={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS154=1078,745the atoms involved in each of the contacts you wish to calculateREFERENCE154=0.982A reference value for a given contact, by default is 0WEIGHT154=3A weight value for a given contact, by default is 1SWITCH154={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS155=1078,1140the atoms involved in each of the contacts you wish to calculateREFERENCE155=0.989A reference value for a given contact, by default is 0WEIGHT155=1A weight value for a given contact, by default is 1SWITCH155={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS156=1078,1465the atoms involved in each of the contacts you wish to calculateREFERENCE156=0.951A reference value for a given contact, by default is 0WEIGHT156=1A weight value for a given contact, by default is 1SWITCH156={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS157=1078,2576the atoms involved in each of the contacts you wish to calculateREFERENCE157=0.924A reference value for a given contact, by default is 0WEIGHT157=1A weight value for a given contact, by default is 1SWITCH157={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS158=1082,2576the atoms involved in each of the contacts you wish to calculateREFERENCE158=0.831A reference value for a given contact, by default is 0WEIGHT158=1A weight value for a given contact, by default is 1SWITCH158={RATIONAL R_0=1.070}The switching functions to use for each of the contacts in your mapATOMS159=1100,2172the atoms involved in each of the contacts you wish to calculateREFERENCE159=0.060A reference value for a given contact, by default is 0WEIGHT159=1A weight value for a given contact, by default is 1SWITCH159={RATIONAL R_0=0.464}The switching functions to use for each of the contacts in your mapATOMS160=1100,2673the atoms involved in each of the contacts you wish to calculateREFERENCE160=0.410A reference value for a given contact, by default is 0WEIGHT160=1A weight value for a given contact, by default is 1SWITCH160={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS161=1113,2673the atoms involved in each of the contacts you wish to calculateREFERENCE161=0.292A reference value for a given contact, by default is 0WEIGHT161=1A weight value for a given contact, by default is 1SWITCH161={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS162=1114,2595the atoms involved in each of the contacts you wish to calculateREFERENCE162=0.776A reference value for a given contact, by default is 0WEIGHT162=1A weight value for a given contact, by default is 1SWITCH162={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS163=1114,2643the atoms involved in each of the contacts you wish to calculateREFERENCE163=0.297A reference value for a given contact, by default is 0WEIGHT163=1A weight value for a given contact, by default is 1SWITCH163={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS164=918,852the atoms involved in each of the contacts you wish to calculateREFERENCE164=0.476A reference value for a given contact, by default is 0WEIGHT164=1A weight value for a given contact, by default is 1SWITCH164={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS165=919,852the atoms involved in each of the contacts you wish to calculateREFERENCE165=0.808A reference value for a given contact, by default is 0WEIGHT165=1A weight value for a given contact, by default is 1SWITCH165={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS166=982,1399the atoms involved in each of the contacts you wish to calculateREFERENCE166=0.904A reference value for a given contact, by default is 0WEIGHT166=1A weight value for a given contact, by default is 1SWITCH166={RATIONAL R_0=1.222}The switching functions to use for each of the contacts in your mapATOMS167=1156,1283the atoms involved in each of the contacts you wish to calculateREFERENCE167=0.376A reference value for a given contact, by default is 0WEIGHT167=1A weight value for a given contact, by default is 1SWITCH167={RATIONAL R_0=0.767}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_fqea.dat # The command: # INCLUDE FILE=cmap_inactive_fqea.dat # ensures PLUMED loads the contents of the file called cmap_inactive_fqea.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=2588,1078the atoms involved in each of the contacts you wish to calculateREFERENCE1=0.094A reference value for a given contact, by default is 0WEIGHT1=1A weight value for a given contact, by default is 1SWITCH1={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS2=2588,1082the atoms involved in each of the contacts you wish to calculateREFERENCE2=0.179A reference value for a given contact, by default is 0WEIGHT2=1A weight value for a given contact, by default is 1SWITCH2={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS3=2588,1118the atoms involved in each of the contacts you wish to calculateREFERENCE3=0.295A reference value for a given contact, by default is 0WEIGHT3=1A weight value for a given contact, by default is 1SWITCH3={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS4=2595,1078the atoms involved in each of the contacts you wish to calculateREFERENCE4=0.163A reference value for a given contact, by default is 0WEIGHT4=1A weight value for a given contact, by default is 1SWITCH4={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS5=2595,1082the atoms involved in each of the contacts you wish to calculateREFERENCE5=0.146A reference value for a given contact, by default is 0WEIGHT5=1A weight value for a given contact, by default is 1SWITCH5={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS6=2595,1118the atoms involved in each of the contacts you wish to calculateREFERENCE6=0.188A reference value for a given contact, by default is 0WEIGHT6=1A weight value for a given contact, by default is 1SWITCH6={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS7=2595,2636the atoms involved in each of the contacts you wish to calculateREFERENCE7=0.288A reference value for a given contact, by default is 0WEIGHT7=1A weight value for a given contact, by default is 1SWITCH7={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS8=2595,2643the atoms involved in each of the contacts you wish to calculateREFERENCE8=0.298A reference value for a given contact, by default is 0WEIGHT8=1A weight value for a given contact, by default is 1SWITCH8={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS9=2607,1118the atoms involved in each of the contacts you wish to calculateREFERENCE9=0.158A reference value for a given contact, by default is 0WEIGHT9=1A weight value for a given contact, by default is 1SWITCH9={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS10=2607,1140the atoms involved in each of the contacts you wish to calculateREFERENCE10=0.852A reference value for a given contact, by default is 0WEIGHT10=1A weight value for a given contact, by default is 1SWITCH10={RATIONAL R_0=0.464}The switching functions to use for each of the contacts in your mapATOMS11=2607,2634the atoms involved in each of the contacts you wish to calculateREFERENCE11=0.919A reference value for a given contact, by default is 0WEIGHT11=1A weight value for a given contact, by default is 1SWITCH11={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS12=2607,2636the atoms involved in each of the contacts you wish to calculateREFERENCE12=0.776A reference value for a given contact, by default is 0WEIGHT12=1A weight value for a given contact, by default is 1SWITCH12={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS13=2608,1061the atoms involved in each of the contacts you wish to calculateREFERENCE13=0.001A reference value for a given contact, by default is 0WEIGHT13=1A weight value for a given contact, by default is 1SWITCH13={RATIONAL R_0=0.464}The switching functions to use for each of the contacts in your mapATOMS14=2608,1078the atoms involved in each of the contacts you wish to calculateREFERENCE14=0.037A reference value for a given contact, by default is 0WEIGHT14=1A weight value for a given contact, by default is 1SWITCH14={RATIONAL R_0=0.464}The switching functions to use for each of the contacts in your mapATOMS15=2610,1061the atoms involved in each of the contacts you wish to calculateREFERENCE15=0.152A reference value for a given contact, by default is 0WEIGHT15=1A weight value for a given contact, by default is 1SWITCH15={RATIONAL R_0=1.070}The switching functions to use for each of the contacts in your mapATOMS16=2614,1061the atoms involved in each of the contacts you wish to calculateREFERENCE16=0.008A reference value for a given contact, by default is 0WEIGHT16=1A weight value for a given contact, by default is 1SWITCH16={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS17=2614,2660the atoms involved in each of the contacts you wish to calculateREFERENCE17=0.635A reference value for a given contact, by default is 0WEIGHT17=1A weight value for a given contact, by default is 1SWITCH17={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS18=2615,2660the atoms involved in each of the contacts you wish to calculateREFERENCE18=0.134A reference value for a given contact, by default is 0WEIGHT18=1A weight value for a given contact, by default is 1SWITCH18={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS19=2622,2256the atoms involved in each of the contacts you wish to calculateREFERENCE19=0.198A reference value for a given contact, by default is 0WEIGHT19=1A weight value for a given contact, by default is 1SWITCH19={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS20=2622,2272the atoms involved in each of the contacts you wish to calculateREFERENCE20=0.120A reference value for a given contact, by default is 0WEIGHT20=1A weight value for a given contact, by default is 1SWITCH20={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS21=2622,2281the atoms involved in each of the contacts you wish to calculateREFERENCE21=0.107A reference value for a given contact, by default is 0WEIGHT21=1A weight value for a given contact, by default is 1SWITCH21={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS22=2622,2288the atoms involved in each of the contacts you wish to calculateREFERENCE22=0.387A reference value for a given contact, by default is 0WEIGHT22=1A weight value for a given contact, by default is 1SWITCH22={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS23=2622,2660the atoms involved in each of the contacts you wish to calculateREFERENCE23=0.009A reference value for a given contact, by default is 0WEIGHT23=1A weight value for a given contact, by default is 1SWITCH23={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS24=2633,2660the atoms involved in each of the contacts you wish to calculateREFERENCE24=0.066A reference value for a given contact, by default is 0WEIGHT24=1A weight value for a given contact, by default is 1SWITCH24={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS25=2634,1118the atoms involved in each of the contacts you wish to calculateREFERENCE25=0.193A reference value for a given contact, by default is 0WEIGHT25=1A weight value for a given contact, by default is 1SWITCH25={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS26=2634,2212the atoms involved in each of the contacts you wish to calculateREFERENCE26=0.022A reference value for a given contact, by default is 0WEIGHT26=1A weight value for a given contact, by default is 1SWITCH26={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS27=2636,1118the atoms involved in each of the contacts you wish to calculateREFERENCE27=0.143A reference value for a given contact, by default is 0WEIGHT27=1A weight value for a given contact, by default is 1SWITCH27={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS28=2636,2212the atoms involved in each of the contacts you wish to calculateREFERENCE28=0.165A reference value for a given contact, by default is 0WEIGHT28=1A weight value for a given contact, by default is 1SWITCH28={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS29=2636,2239the atoms involved in each of the contacts you wish to calculateREFERENCE29=0.806A reference value for a given contact, by default is 0WEIGHT29=1A weight value for a given contact, by default is 1SWITCH29={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS30=2643,1118the atoms involved in each of the contacts you wish to calculateREFERENCE30=0.047A reference value for a given contact, by default is 0WEIGHT30=1A weight value for a given contact, by default is 1SWITCH30={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS31=2643,2212the atoms involved in each of the contacts you wish to calculateREFERENCE31=0.002A reference value for a given contact, by default is 0WEIGHT31=1A weight value for a given contact, by default is 1SWITCH31={RATIONAL R_0=0.464}The switching functions to use for each of the contacts in your mapATOMS32=2644,2204the atoms involved in each of the contacts you wish to calculateREFERENCE32=0.071A reference value for a given contact, by default is 0WEIGHT32=1A weight value for a given contact, by default is 1SWITCH32={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS33=2644,2212the atoms involved in each of the contacts you wish to calculateREFERENCE33=0.126A reference value for a given contact, by default is 0WEIGHT33=1A weight value for a given contact, by default is 1SWITCH33={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS34=2644,2223the atoms involved in each of the contacts you wish to calculateREFERENCE34=0.241A reference value for a given contact, by default is 0WEIGHT34=1A weight value for a given contact, by default is 1SWITCH34={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS35=2644,2228the atoms involved in each of the contacts you wish to calculateREFERENCE35=0.104A reference value for a given contact, by default is 0WEIGHT35=1A weight value for a given contact, by default is 1SWITCH35={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS36=2644,2239the atoms involved in each of the contacts you wish to calculateREFERENCE36=0.715A reference value for a given contact, by default is 0WEIGHT36=1A weight value for a given contact, by default is 1SWITCH36={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS37=2644,2614the atoms involved in each of the contacts you wish to calculateREFERENCE37=0.989A reference value for a given contact, by default is 0WEIGHT37=1A weight value for a given contact, by default is 1SWITCH37={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS38=2644,2795the atoms involved in each of the contacts you wish to calculateREFERENCE38=0.002A reference value for a given contact, by default is 0WEIGHT38=1A weight value for a given contact, by default is 1SWITCH38={RATIONAL R_0=0.464}The switching functions to use for each of the contacts in your mapATOMS39=2660,2795the atoms involved in each of the contacts you wish to calculateREFERENCE39=0.002A reference value for a given contact, by default is 0WEIGHT39=1A weight value for a given contact, by default is 1SWITCH39={RATIONAL R_0=0.464}The switching functions to use for each of the contacts in your mapATOMS40=2665,2205the atoms involved in each of the contacts you wish to calculateREFERENCE40=0.078A reference value for a given contact, by default is 0WEIGHT40=1A weight value for a given contact, by default is 1SWITCH40={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS41=2665,2212the atoms involved in each of the contacts you wish to calculateREFERENCE41=0.136A reference value for a given contact, by default is 0WEIGHT41=1A weight value for a given contact, by default is 1SWITCH41={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS42=2665,2224the atoms involved in each of the contacts you wish to calculateREFERENCE42=0.081A reference value for a given contact, by default is 0WEIGHT42=1A weight value for a given contact, by default is 1SWITCH42={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS43=2665,2228the atoms involved in each of the contacts you wish to calculateREFERENCE43=0.090A reference value for a given contact, by default is 0WEIGHT43=1A weight value for a given contact, by default is 1SWITCH43={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS44=2665,2795the atoms involved in each of the contacts you wish to calculateREFERENCE44=0.046A reference value for a given contact, by default is 0WEIGHT44=1A weight value for a given contact, by default is 1SWITCH44={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS45=2666,2172the atoms involved in each of the contacts you wish to calculateREFERENCE45=0.021A reference value for a given contact, by default is 0WEIGHT45=1A weight value for a given contact, by default is 1SWITCH45={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS46=2666,2180the atoms involved in each of the contacts you wish to calculateREFERENCE46=0.017A reference value for a given contact, by default is 0WEIGHT46=1A weight value for a given contact, by default is 1SWITCH46={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS47=2666,2204the 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=1.070}The switching functions to use for each of the contacts in your mapATOMS48=2666,2212the atoms involved in each of the contacts you wish to calculateREFERENCE48=0.370A reference value for a given contact, by default is 0WEIGHT48=1A weight value for a given contact, by default is 1SWITCH48={RATIONAL R_0=1.070}The switching functions to use for each of the contacts in your mapATOMS49=2673,1118the atoms involved in each of the contacts you wish to calculateREFERENCE49=0.278A reference value for a given contact, by default is 0WEIGHT49=1A weight value for a given contact, by default is 1SWITCH49={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS50=2673,2172the atoms involved in each of the contacts you wish to calculateREFERENCE50=0.029A reference value for a given contact, by default is 0WEIGHT50=1A weight value for a given contact, by default is 1SWITCH50={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS51=2673,2180the atoms involved in each of the contacts you wish to calculateREFERENCE51=0.015A reference value for a given contact, by default is 0WEIGHT51=1A weight value for a given contact, by default is 1SWITCH51={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS52=2673,2204the atoms involved in each of the contacts you wish to calculateREFERENCE52=0.021A reference value for a given contact, by default is 0WEIGHT52=1A weight value for a given contact, by default is 1SWITCH52={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS53=2673,2205the atoms involved in each of the contacts you wish to calculateREFERENCE53=0.069A reference value for a given contact, by default is 0WEIGHT53=1A weight value for a given contact, by default is 1SWITCH53={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS54=2673,2212the atoms involved in each of the contacts you wish to calculateREFERENCE54=0.171A reference value for a given contact, by default is 0WEIGHT54=1A weight value for a given contact, by default is 1SWITCH54={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS55=2684,2172the atoms involved in each of the contacts you wish to calculateREFERENCE55=0.018A reference value for a given contact, by default is 0WEIGHT55=1A weight value for a given contact, by default is 1SWITCH55={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS56=2684,2205the atoms involved in each of the contacts you wish to calculateREFERENCE56=0.008A reference value for a given contact, by default is 0WEIGHT56=1A weight value for a given contact, by default is 1SWITCH56={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS57=2684,2212the atoms involved in each of the contacts you wish to calculateREFERENCE57=0.105A reference value for a given contact, by default is 0WEIGHT57=1A weight value for a given contact, by default is 1SWITCH57={RATIONAL R_0=1.070}The switching functions to use for each of the contacts in your mapATOMS58=2685,2204the atoms involved in each of the contacts you wish to calculateREFERENCE58=0.185A reference value for a given contact, by default is 0WEIGHT58=1A weight value for a given contact, by default is 1SWITCH58={RATIONAL R_0=1.222}The switching functions to use for each of the contacts in your mapATOMS59=2685,2228the atoms involved in each of the contacts you wish to calculateREFERENCE59=0.255A reference value for a given contact, by default is 0WEIGHT59=1A weight value for a given contact, by default is 1SWITCH59={RATIONAL R_0=1.070}The switching functions to use for each of the contacts in your mapATOMS60=2685,2746the atoms involved in each of the contacts you wish to calculateREFERENCE60=0.546A reference value for a given contact, by default is 0WEIGHT60=1A weight value for a given contact, by default is 1SWITCH60={RATIONAL R_0=1.070}The switching functions to use for each of the contacts in your mapATOMS61=2685,2750the atoms involved in each of the contacts you wish to calculateREFERENCE61=0.138A reference value for a given contact, by default is 0WEIGHT61=1A weight value for a given contact, by default is 1SWITCH61={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS62=2692,2204the atoms involved in each of the contacts you wish to calculateREFERENCE62=0.023A reference value for a given contact, by default is 0WEIGHT62=1A weight value for a given contact, by default is 1SWITCH62={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS63=2692,2224the atoms involved in each of the contacts you wish to calculateREFERENCE63=0.026A reference value for a given contact, by default is 0WEIGHT63=1A weight value for a given contact, by default is 1SWITCH63={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS64=2692,2228the atoms involved in each of the contacts you wish to calculateREFERENCE64=0.030A reference value for a given contact, by default is 0WEIGHT64=1A weight value for a given contact, by default is 1SWITCH64={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS65=2692,2746the atoms involved in each of the contacts you wish to calculateREFERENCE65=0.043A reference value for a given contact, by default is 0WEIGHT65=1A weight value for a given contact, by default is 1SWITCH65={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS66=2692,2750the atoms involved in each of the contacts you wish to calculateREFERENCE66=0.169A reference value for a given contact, by default is 0WEIGHT66=1A weight value for a given contact, by default is 1SWITCH66={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS67=2703,2224the atoms involved in each of the contacts you wish to calculateREFERENCE67=0.056A reference value for a given contact, by default is 0WEIGHT67=1A weight value for a given contact, by default is 1SWITCH67={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS68=2704,2746the atoms involved in each of the contacts you wish to calculateREFERENCE68=0.461A reference value for a given contact, by default is 0WEIGHT68=1A weight value for a given contact, by default is 1SWITCH68={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS69=2736,2692the atoms involved in each of the contacts you wish to calculateREFERENCE69=0.038A reference value for a given contact, by default is 0WEIGHT69=1A weight value for a given contact, by default is 1SWITCH69={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS70=2746,2684the atoms involved in each of the contacts you wish to calculateREFERENCE70=0.594A reference value for a given contact, by default is 0WEIGHT70=1A weight value for a given contact, by default is 1SWITCH70={RATIONAL R_0=1.070}The switching functions to use for each of the contacts in your mapATOMS71=2751,3172the atoms involved in each of the contacts you wish to calculateREFERENCE71=0.529A reference value for a given contact, by default is 0WEIGHT71=1A weight value for a given contact, by default is 1SWITCH71={RATIONAL R_0=1.222}The switching functions to use for each of the contacts in your mapATOMS72=2751,3177the atoms involved in each of the contacts you wish to calculateREFERENCE72=0.005A reference value for a given contact, by default is 0WEIGHT72=1A weight value for a given contact, by default is 1SWITCH72={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS73=2772,3177the atoms involved in each of the contacts you wish to calculateREFERENCE73=0.009A reference value for a given contact, by default is 0WEIGHT73=1A weight value for a given contact, by default is 1SWITCH73={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS74=2773,3143the atoms involved in each of the contacts you wish to calculateREFERENCE74=0.072A reference value for a given contact, by default is 0WEIGHT74=1A weight value for a given contact, by default is 1SWITCH74={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS75=2773,3172the atoms involved in each of the contacts you wish to calculateREFERENCE75=0.057A reference value for a given contact, by default is 0WEIGHT75=1A weight value for a given contact, by default is 1SWITCH75={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS76=2783,3143the atoms involved in each of the contacts you wish to calculateREFERENCE76=0.070A reference value for a given contact, by default is 0WEIGHT76=1A weight value for a given contact, by default is 1SWITCH76={RATIONAL R_0=1.070}The switching functions to use for each of the contacts in your mapATOMS77=2783,3152the atoms involved in each of the contacts you wish to calculateREFERENCE77=0.021A reference value for a given contact, by default is 0WEIGHT77=1A weight value for a given contact, by default is 1SWITCH77={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS78=2783,3172the atoms involved in each of the contacts you wish to calculateREFERENCE78=0.004A reference value for a given contact, by default is 0WEIGHT78=1A weight value for a given contact, by default is 1SWITCH78={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS79=2787,3143the atoms involved in each of the contacts you wish to calculateREFERENCE79=0.060A reference value for a given contact, by default is 0WEIGHT79=1A weight value for a given contact, by default is 1SWITCH79={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS80=2787,3152the atoms involved in each of the contacts you wish to calculateREFERENCE80=0.014A reference value for a given contact, by default is 0WEIGHT80=1A weight value for a given contact, by default is 1SWITCH80={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS81=2788,3132the atoms involved in each of the contacts you wish to calculateREFERENCE81=0.535A reference value for a given contact, by default is 0WEIGHT81=1A weight value for a given contact, by default is 1SWITCH81={RATIONAL R_0=1.070}The switching functions to use for each of the contacts in your mapATOMS82=2788,3143the atoms involved in each of the contacts you wish to calculateREFERENCE82=0.342A reference value for a given contact, by default is 0WEIGHT82=1A weight value for a given contact, by default is 1SWITCH82={RATIONAL R_0=1.222}The switching functions to use for each of the contacts in your mapATOMS83=2788,3151the atoms involved in each of the contacts you wish to calculateREFERENCE83=0.131A reference value for a given contact, by default is 0WEIGHT83=1A weight value for a given contact, by default is 1SWITCH83={RATIONAL R_0=1.070}The switching functions to use for each of the contacts in your mapATOMS84=2788,3159the atoms involved in each of the contacts you wish to calculateREFERENCE84=0.088A reference value for a given contact, by default is 0WEIGHT84=1A weight value for a given contact, by default is 1SWITCH84={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS85=2788,3172the atoms involved in each of the contacts you wish to calculateREFERENCE85=0.034A reference value for a given contact, by default is 0WEIGHT85=1A weight value for a given contact, by default is 1SWITCH85={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS86=2795,2272the atoms involved in each of the contacts you wish to calculateREFERENCE86=0.099A reference value for a given contact, by default is 0WEIGHT86=1A weight value for a given contact, by default is 1SWITCH86={RATIONAL R_0=1.070}The switching functions to use for each of the contacts in your mapATOMS87=2795,3132the atoms involved in each of the contacts you wish to calculateREFERENCE87=0.046A reference value for a given contact, by default is 0WEIGHT87=1A weight value for a given contact, by default is 1SWITCH87={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS88=2795,3133the atoms involved in each of the contacts you wish to calculateREFERENCE88=0.055A reference value for a given contact, by default is 0WEIGHT88=1A weight value for a given contact, by default is 1SWITCH88={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS89=2795,3143the atoms involved in each of the contacts you wish to calculateREFERENCE89=0.030A reference value for a given contact, by default is 0WEIGHT89=1A weight value for a given contact, by default is 1SWITCH89={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS90=2795,3151the atoms involved in each of the contacts you wish to calculateREFERENCE90=0.028A reference value for a given contact, by default is 0WEIGHT90=1A weight value for a given contact, by default is 1SWITCH90={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS91=2795,3152the atoms involved in each of the contacts you wish to calculateREFERENCE91=0.003A reference value for a given contact, by default is 0WEIGHT91=1A weight value for a given contact, by default is 1SWITCH91={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS92=2795,3159the atoms involved in each of the contacts you wish to calculateREFERENCE92=0.053A reference value for a given contact, by default is 0WEIGHT92=1A weight value for a given contact, by default is 1SWITCH92={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS93=2795,3172the atoms involved in each of the contacts you wish to calculateREFERENCE93=0.018A reference value for a given contact, by default is 0WEIGHT93=1A weight value for a given contact, by default is 1SWITCH93={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS94=2808,2272the atoms involved in each of the contacts you wish to calculateREFERENCE94=0.151A reference value for a given contact, by default is 0WEIGHT94=1A weight value for a given contact, by default is 1SWITCH94={RATIONAL R_0=1.070}The switching functions to use for each of the contacts in your mapATOMS95=2808,3133the atoms involved in each of the contacts you wish to calculateREFERENCE95=0.578A reference value for a given contact, by default is 0WEIGHT95=1A weight value for a given contact, by default is 1SWITCH95={RATIONAL R_0=1.222}The switching functions to use for each of the contacts in your mapATOMS96=2808,3143the atoms involved in each of the contacts you wish to calculateREFERENCE96=0.208A reference value for a given contact, by default is 0WEIGHT96=1A weight value for a given contact, by default is 1SWITCH96={RATIONAL R_0=1.070}The switching functions to use for each of the contacts in your mapATOMS97=2808,3152the atoms involved in each of the contacts you wish to calculateREFERENCE97=0.093A reference value for a given contact, by default is 0WEIGHT97=1A weight value for a given contact, by default is 1SWITCH97={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS98=2808,3159the atoms involved in each of the contacts you wish to calculateREFERENCE98=0.139A reference value for a given contact, by default is 0WEIGHT98=1A weight value for a given contact, by default is 1SWITCH98={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS99=2809,3108the atoms involved in each of the contacts you wish to calculateREFERENCE99=0.148A reference value for a given contact, by default is 0WEIGHT99=1A weight value for a given contact, by default is 1SWITCH99={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS100=2809,3132the atoms involved in each of the contacts you wish to calculateREFERENCE100=0.172A reference value for a given contact, by default is 0WEIGHT100=1A weight value for a given contact, by default is 1SWITCH100={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS101=2809,3143the atoms involved in each of the contacts you wish to calculateREFERENCE101=0.098A reference value for a given contact, by default is 0WEIGHT101=1A weight value for a given contact, by default is 1SWITCH101={RATIONAL R_0=1.070}The switching functions to use for each of the contacts in your mapATOMS102=2816,3108the atoms involved in each of the contacts you wish to calculateREFERENCE102=0.081A reference value for a given contact, by default is 0WEIGHT102=1A weight value for a given contact, by default is 1SWITCH102={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS103=2816,3132the atoms involved in each of the contacts you wish to calculateREFERENCE103=0.067A reference value for a given contact, by default is 0WEIGHT103=1A weight value for a given contact, by default is 1SWITCH103={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS104=2816,3143the atoms involved in each of the contacts you wish to calculateREFERENCE104=0.005A reference value for a given contact, by default is 0WEIGHT104=1A weight value for a given contact, by default is 1SWITCH104={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS105=2825,3143the atoms involved in each of the contacts you wish to calculateREFERENCE105=0.006A reference value for a given contact, by default is 0WEIGHT105=1A weight value for a given contact, by default is 1SWITCH105={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS106=2826,2272the atoms involved in each of the contacts you wish to calculateREFERENCE106=0.028A reference value for a given contact, by default is 0WEIGHT106=1A weight value for a given contact, by default is 1SWITCH106={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS107=2826,3132the atoms involved in each of the contacts you wish to calculateREFERENCE107=0.040A reference value for a given contact, by default is 0WEIGHT107=1A weight value for a given contact, by default is 1SWITCH107={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS108=2828,2272the atoms involved in each of the contacts you wish to calculateREFERENCE108=0.024A reference value for a given contact, by default is 0WEIGHT108=1A weight value for a given contact, by default is 1SWITCH108={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS109=2828,3132the atoms involved in each of the contacts you wish to calculateREFERENCE109=0.025A reference value for a given contact, by default is 0WEIGHT109=1A weight value for a given contact, by default is 1SWITCH109={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS110=2835,2272the atoms involved in each of the contacts you wish to calculateREFERENCE110=0.004A reference value for a given contact, by default is 0WEIGHT110=1A weight value for a given contact, by default is 1SWITCH110={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS111=2583,745the atoms involved in each of the contacts you wish to calculateREFERENCE111=0.993A reference value for a given contact, by default is 0WEIGHT111=3A weight value for a given contact, by default is 1SWITCH111={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS112=2633,2666the atoms involved in each of the contacts you wish to calculateREFERENCE112=1.000A reference value for a given contact, by default is 0WEIGHT112=1A weight value for a given contact, by default is 1SWITCH112={RATIONAL R_0=1.222}The switching functions to use for each of the contacts in your mapATOMS113=2643,2685the atoms involved in each of the contacts you wish to calculateREFERENCE113=0.999A reference value for a given contact, by default is 0WEIGHT113=1A weight value for a given contact, by default is 1SWITCH113={RATIONAL R_0=1.070}The switching functions to use for each of the contacts in your mapATOMS114=2644,2272the atoms involved in each of the contacts you wish to calculateREFERENCE114=0.781A reference value for a given contact, by default is 0WEIGHT114=1A weight value for a given contact, by default is 1SWITCH114={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS115=2665,2704the atoms involved in each of the contacts you wish to calculateREFERENCE115=0.999A reference value for a given contact, by default is 0WEIGHT115=1A weight value for a given contact, by default is 1SWITCH115={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS116=2828,2858the atoms involved in each of the contacts you wish to calculateREFERENCE116=0.937A reference value for a given contact, by default is 0WEIGHT116=1A weight value for a given contact, by default is 1SWITCH116={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS117=2835,2858the atoms involved in each of the contacts you wish to calculateREFERENCE117=0.997A reference value for a given contact, by default is 0WEIGHT117=1A weight value for a given contact, by default is 1SWITCH117={RATIONAL R_0=1.222}The switching functions to use for each of the contacts in your mapATOMS118=895,966the atoms involved in each of the contacts you wish to calculateREFERENCE118=0.005A reference value for a given contact, by default is 0WEIGHT118=1A weight value for a given contact, by default is 1SWITCH118={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS119=897,833the atoms involved in each of the contacts you wish to calculateREFERENCE119=0.053A reference value for a given contact, by default is 0WEIGHT119=1A weight value for a given contact, by default is 1SWITCH119={RATIONAL R_0=0.464}The switching functions to use for each of the contacts in your mapATOMS120=897,966the 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=0.919}The switching functions to use for each of the contacts in your mapATOMS121=904,966the atoms involved in each of the contacts you wish to calculateREFERENCE121=0.053A reference value for a given contact, by default is 0WEIGHT121=1A weight value for a given contact, by default is 1SWITCH121={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS122=905,966the atoms involved in each of the contacts you wish to calculateREFERENCE122=0.075A reference value for a given contact, by default is 0WEIGHT122=1A weight value for a given contact, by default is 1SWITCH122={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS123=905,982the atoms involved in each of the contacts you wish to calculateREFERENCE123=0.029A reference value for a given contact, by default is 0WEIGHT123=1A weight value for a given contact, by default is 1SWITCH123={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS124=912,966the atoms involved in each of the contacts you wish to calculateREFERENCE124=0.036A reference value for a given contact, by default is 0WEIGHT124=1A weight value for a given contact, by default is 1SWITCH124={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS125=918,966the atoms involved in each of the contacts you wish to calculateREFERENCE125=0.329A reference value for a given contact, by default is 0WEIGHT125=1A weight value for a given contact, by default is 1SWITCH125={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS126=918,975the atoms involved in each of the contacts you wish to calculateREFERENCE126=0.891A reference value for a given contact, by default is 0WEIGHT126=1A weight value for a given contact, by default is 1SWITCH126={RATIONAL R_0=1.070}The switching functions to use for each of the contacts in your mapATOMS127=918,982the atoms involved in each of the contacts you wish to calculateREFERENCE127=0.284A reference value for a given contact, by default is 0WEIGHT127=1A weight value for a given contact, by default is 1SWITCH127={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS128=919,982the atoms involved in each of the contacts you wish to calculateREFERENCE128=0.283A reference value for a given contact, by default is 0WEIGHT128=1A weight value for a given contact, by default is 1SWITCH128={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS129=919,993the atoms involved in each of the contacts you wish to calculateREFERENCE129=0.298A reference value for a given contact, by default is 0WEIGHT129=1A weight value for a given contact, by default is 1SWITCH129={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS130=940,975the atoms involved in each of the contacts you wish to calculateREFERENCE130=0.425A reference value for a given contact, by default is 0WEIGHT130=1A weight value for a given contact, by default is 1SWITCH130={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS131=940,982the atoms involved in each of the contacts you wish to calculateREFERENCE131=0.302A reference value for a given contact, by default is 0WEIGHT131=1A weight value for a given contact, by default is 1SWITCH131={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS132=940,994the atoms involved in each of the contacts you wish to calculateREFERENCE132=0.388A reference value for a given contact, by default is 0WEIGHT132=1A weight value for a given contact, by default is 1SWITCH132={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS133=941,1001the atoms involved in each of the contacts you wish to calculateREFERENCE133=0.237A reference value for a given contact, by default is 0WEIGHT133=1A weight value for a given contact, by default is 1SWITCH133={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS134=955,994the atoms involved in each of the contacts you wish to calculateREFERENCE134=0.888A reference value for a given contact, by default is 0WEIGHT134=1A weight value for a given contact, by default is 1SWITCH134={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS135=955,1001the atoms involved in each of the contacts you wish to calculateREFERENCE135=0.656A reference value for a given contact, by default is 0WEIGHT135=1A weight value for a given contact, by default is 1SWITCH135={RATIONAL R_0=1.070}The switching functions to use for each of the contacts in your mapATOMS136=955,1006the atoms involved in each of the contacts you wish to calculateREFERENCE136=0.852A reference value for a given contact, by default is 0WEIGHT136=1A weight value for a given contact, by default is 1SWITCH136={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS137=956,378the atoms involved in each of the contacts you wish to calculateREFERENCE137=0.036A reference value for a given contact, by default is 0WEIGHT137=1A weight value for a given contact, by default is 1SWITCH137={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS138=956,773the atoms involved in each of the contacts you wish to calculateREFERENCE138=0.479A reference value for a given contact, by default is 0WEIGHT138=1A weight value for a given contact, by default is 1SWITCH138={RATIONAL R_0=1.222}The switching functions to use for each of the contacts in your mapATOMS139=956,897the atoms involved in each of the contacts you wish to calculateREFERENCE139=0.518A reference value for a given contact, by default is 0WEIGHT139=1A weight value for a given contact, by default is 1SWITCH139={RATIONAL R_0=1.070}The switching functions to use for each of the contacts in your mapATOMS140=966,378the atoms involved in each of the contacts you wish to calculateREFERENCE140=0.030A reference value for a given contact, by default is 0WEIGHT140=1A weight value for a given contact, by default is 1SWITCH140={RATIONAL R_0=1.070}The switching functions to use for each of the contacts in your mapATOMS141=966,773the atoms involved in each of the contacts you wish to calculateREFERENCE141=0.236A reference value for a given contact, by default is 0WEIGHT141=1A weight value for a given contact, by default is 1SWITCH141={RATIONAL R_0=1.222}The switching functions to use for each of the contacts in your mapATOMS142=966,919the atoms involved in each of the contacts you wish to calculateREFERENCE142=0.011A reference value for a given contact, by default is 0WEIGHT142=1A weight value for a given contact, by default is 1SWITCH142={RATIONAL R_0=0.464}The switching functions to use for each of the contacts in your mapATOMS143=974,378the atoms involved in each of the contacts you wish to calculateREFERENCE143=0.003A reference value for a given contact, by default is 0WEIGHT143=1A weight value for a given contact, by default is 1SWITCH143={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS144=974,773the atoms involved in each of the contacts you wish to calculateREFERENCE144=0.004A reference value for a given contact, by default is 0WEIGHT144=1A weight value for a given contact, by default is 1SWITCH144={RATIONAL R_0=0.464}The switching functions to use for each of the contacts in your mapATOMS145=982,941the atoms involved in each of the contacts you wish to calculateREFERENCE145=0.091A reference value for a given contact, by default is 0WEIGHT145=1A weight value for a given contact, by default is 1SWITCH145={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS146=1001,940the atoms involved in each of the contacts you wish to calculateREFERENCE146=0.062A reference value for a given contact, by default is 0WEIGHT146=1A weight value for a given contact, by default is 1SWITCH146={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS147=1038,1429the atoms involved in each of the contacts you wish to calculateREFERENCE147=0.071A reference value for a given contact, by default is 0WEIGHT147=1A weight value for a given contact, by default is 1SWITCH147={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS148=1051,2614the atoms involved in each of the contacts you wish to calculateREFERENCE148=0.237A reference value for a given contact, by default is 0WEIGHT148=1A weight value for a given contact, by default is 1SWITCH148={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS149=1068,745the atoms involved in each of the contacts you wish to calculateREFERENCE149=0.092A reference value for a given contact, by default is 0WEIGHT149=1A weight value for a given contact, by default is 1SWITCH149={RATIONAL R_0=1.070}The switching functions to use for each of the contacts in your mapATOMS150=1068,1465the atoms involved in each of the contacts you wish to calculateREFERENCE150=0.443A reference value for a given contact, by default is 0WEIGHT150=1A weight value for a given contact, by default is 1SWITCH150={RATIONAL R_0=1.070}The switching functions to use for each of the contacts in your mapATOMS151=1068,2595the atoms involved in each of the contacts you wish to calculateREFERENCE151=0.025A reference value for a given contact, by default is 0WEIGHT151=1A weight value for a given contact, by default is 1SWITCH151={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS152=1068,2607the atoms involved in each of the contacts you wish to calculateREFERENCE152=0.052A reference value for a given contact, by default is 0WEIGHT152=1A weight value for a given contact, by default is 1SWITCH152={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS153=1068,2610the atoms involved in each of the contacts you wish to calculateREFERENCE153=0.290A reference value for a given contact, by default is 0WEIGHT153=1A weight value for a given contact, by default is 1SWITCH153={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS154=1078,745the atoms involved in each of the contacts you wish to calculateREFERENCE154=0.030A reference value for a given contact, by default is 0WEIGHT154=3A weight value for a given contact, by default is 1SWITCH154={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS155=1078,1140the atoms involved in each of the contacts you wish to calculateREFERENCE155=0.559A reference value for a given contact, by default is 0WEIGHT155=1A weight value for a given contact, by default is 1SWITCH155={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS156=1078,1465the atoms involved in each of the contacts you wish to calculateREFERENCE156=0.279A reference value for a given contact, by default is 0WEIGHT156=1A weight value for a given contact, by default is 1SWITCH156={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS157=1078,2576the atoms involved in each of the contacts you wish to calculateREFERENCE157=0.098A reference value for a given contact, by default is 0WEIGHT157=1A weight value for a given contact, by default is 1SWITCH157={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS158=1082,2576the atoms involved in each of the contacts you wish to calculateREFERENCE158=0.342A reference value for a given contact, by default is 0WEIGHT158=1A weight value for a given contact, by default is 1SWITCH158={RATIONAL R_0=1.070}The switching functions to use for each of the contacts in your mapATOMS159=1100,2172the atoms involved in each of the contacts you wish to calculateREFERENCE159=0.006A reference value for a given contact, by default is 0WEIGHT159=1A weight value for a given contact, by default is 1SWITCH159={RATIONAL R_0=0.464}The switching functions to use for each of the contacts in your mapATOMS160=1100,2673the atoms involved in each of the contacts you wish to calculateREFERENCE160=0.021A reference value for a given contact, by default is 0WEIGHT160=1A weight value for a given contact, by default is 1SWITCH160={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS161=1113,2673the atoms involved in each of the contacts you wish to calculateREFERENCE161=0.025A reference value for a given contact, by default is 0WEIGHT161=1A weight value for a given contact, by default is 1SWITCH161={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS162=1114,2595the atoms involved in each of the contacts you wish to calculateREFERENCE162=0.244A reference value for a given contact, by default is 0WEIGHT162=1A weight value for a given contact, by default is 1SWITCH162={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS163=1114,2643the atoms involved in each of the contacts you wish to calculateREFERENCE163=0.007A reference value for a given contact, by default is 0WEIGHT163=1A weight value for a given contact, by default is 1SWITCH163={RATIONAL R_0=0.616}The switching functions to use for each of the contacts in your mapATOMS164=918,852the atoms involved in each of the contacts you wish to calculateREFERENCE164=0.991A reference value for a given contact, by default is 0WEIGHT164=1A weight value for a given contact, by default is 1SWITCH164={RATIONAL R_0=0.767}The switching functions to use for each of the contacts in your mapATOMS165=919,852the atoms involved in each of the contacts you wish to calculateREFERENCE165=0.992A reference value for a given contact, by default is 0WEIGHT165=1A weight value for a given contact, by default is 1SWITCH165={RATIONAL R_0=0.919}The switching functions to use for each of the contacts in your mapATOMS166=982,1399the atoms involved in each of the contacts you wish to calculateREFERENCE166=0.997A reference value for a given contact, by default is 0WEIGHT166=1A weight value for a given contact, by default is 1SWITCH166={RATIONAL R_0=1.222}The switching functions to use for each of the contacts in your mapATOMS167=1156,1283the atoms involved in each of the contacts you wish to calculateREFERENCE167=0.954A reference value for a given contact, by default is 0WEIGHT167=1A weight value for a given contact, by default is 1SWITCH167={RATIONAL R_0=0.767}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=90,90,2.5the positions of the wallKAPPA=3500.0,3500.0,4000.0the force constant for the wall
# Activate metaD in energy (Well Tempered Ensemble) # 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=95,95,3the 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