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.pdb The MOLINFO action with label calculates somethinga file in pdb format containing a reference structureWHOLEMOLECULESThis action is used to rebuild molecules that can become split by the periodic boundary conditions. More detailsENTITY0=1-4779 # 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 the following quantities:the pair of atom that we are calculating the distance betweenK745_D855:
Quantity Description K745_E762.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=745,2583the 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 the following quantities:
Quantity Description K745_D855.value the DISTANCE between this pair of atoms MATHEVAL...An alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsLABEL=da label for the action so that its output can be referenced in the input to other actionsARG=K745_E762,K745_D855the input to this functionVAR=a,bthe names to give each of the arguments in the functionFUNC=a-bthe function you wish to evaluatePERIODIC=NO ... MATHEVALif the output of your function is periodic then you should specify the periodicity of the function
# Distance from active cmap The MATHEVAL action with label d calculates the following quantities:
Quantity Description d.value an arbitrary function INCLUDEIncludes an external input file, similar to #include in C preprocessor. More details. Show included fileFILE=cmap_active_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). The INCLUDE action with label cmap_active_fqea.dat calculates somethingfile to be includedCONTACTMAP...Calculate the distances between a number of pairs of atoms and transform each distance by a switching function. More detailsATOMS1=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). The INCLUDE action with label cmap_inactive_fqea.dat calculates somethingfile to be includedCONTACTMAP...Calculate the distances between a number of pairs of atoms and transform each distance by a switching function. More detailsATOMS1=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 The LOWER_WALLS action with label lwall calculates the following quantities:the force constant for the walluwall:
Quantity Description lwall.bias the instantaneous value of the bias potential lwall.force2 the instantaneous value of the squared force due to this bias potential UPPER_WALLSDefines a wall for the value of one or more collective variables, More detailsARG=cmap_active,cmap_inactive,dthe arguments on which the bias is actingAT=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 The UPPER_WALLS action with label uwall calculates the following quantities:ene:
Quantity Description uwall.bias the instantaneous value of the bias potential uwall.force2 the instantaneous value of the squared force due to this bias potential ENERGYThe ENERGY action with label ene calculates somethingCalculate the total potential energy of the simulation box. More detailsMETAD...Used to performed metadynamics on one or more collective variables. More detailsLABEL=wtea label for the action so that its output can be referenced in the input to other actionsARG=enethe input for this action is the scalar output from one or more other actionsPACE=1000000the frequency for hill additionHEIGHT=2the heights of the Gaussian hillsSIGMA=100 # Deposit a Gaussian to the potential energy every 2 nsthe widths of the Gaussian hillsFILE=HILLS_PTWEa file in which the list of added hills is storedBIASFACTOR=15use well tempered metadynamics and use this bias factorTEMP=the system temperature - this is only needed if you are doing well-tempered metadynamics@replicas:300,305,310,318,326,335,344,354,363,375,382 ... METADThis keyword specifies that different replicas have different values for this quantity. See here for more details.
# Activate metaD on the rest of the CVs The METAD action with label wte calculates the following quantities:
Quantity Description wte.bias the instantaneous value of the bias potential METAD...Used to performed metadynamics on one or more collective variables. This action has hidden defaults. More detailsLABEL=metaa label for the action so that its output can be referenced in the input to other actionsARG=cmap_active,cmap_inactive,dthe input for this action is the scalar output from one or more other actionsHEIGHT=3.0the heights of the Gaussian hillsSIGMA=0.75,0.75,0.15the widths of the Gaussian hillsPACE=500the frequency for hill additionGRID_MIN=0,0,-2the lower bounds for the gridGRID_MAX=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 ... METAD The METAD action with label meta calculates the following quantities:This keyword specifies that different replicas have different values for this quantity. See here for more details.
Quantity Description meta.bias the instantaneous value of the bias potential METAD...Used to performed metadynamics on one or more collective variables. This action uses the defaults shown here. More detailsLABEL=metaa label for the action so that its output can be referenced in the input to other actionsARG=cmap_active,cmap_inactive,dthe input for this action is the scalar output from one or more other actionsHEIGHT=3.0the heights of the Gaussian hillsSIGMA=0.75,0.75,0.15the widths of the Gaussian hillsPACE=500the frequency for hill additionGRID_MIN=0,0,-2the lower bounds for the gridGRID_MAX=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:300,305,310,318,326,335,344,354,363,375,382This keyword specifies that different replicas have different values for this quantity. See here for more details.FILE=HILLS ... METADa file in which the list of added hills is storedPrint quantities to a file. More detailsARGthe input for this action is the scalar output from one or more other actionsSTRIDE=500the frequency with which the quantities of interest should be outputFILE=COLVARthe name of the file on which to output these quantitiesFMT=%8.4fthe format that should be used to output real numbers