Project ID: plumID:20.012
Source: fun_SWISH/plumed.dat
Originally used with PLUMED version: 2.4.2
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
Click on the labels of the actions for more information on what each action computes
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##################################### #plumed.dat for Funnel MetaD + SWISH# ##################################### #RESTART
############################################### ###DEFINE RADIUS + CALC PROT-LIG VECTOR COMP### ############################################### #LOAD FILE=ProjectionOnAxis.cppMOLINFOThis command is used to provide information on the molecules that are present in your system. More detailsSTRUCTURE=5akk_eqPR2_Ct_ALIGN.pdba file in pdb format containing a reference structureINCLUDEIncludes an external input file, similar to #include in C preprocessor. More details. Show included fileFILE=cmap.dat # This cmap was generated later, it doesn't correspond entirely to the original one # The command: # INCLUDE FILE=cmap.dat # This cmap was generated later, it doesn't correspond entirely to the original one # ensures PLUMED loads the contents of the file called cmap.dat # The contents of this file are shown below (click the red comment to hide them).file to be includedCONTACTMAP...Calculate the distances between a number of pairs of atoms and transform each distance by a switching function. More detailsATOMS1=25,3318the atoms involved in each of the contacts you wish to calculateREFERENCE1=0.995A reference value for a given contact, by default is 0WEIGHT1=1A weight value for a given contact, by default is 1SWITCH1={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS2=25,4833the atoms involved in each of the contacts you wish to calculateREFERENCE2=0.714A reference value for a given contact, by default is 0WEIGHT2=1A weight value for a given contact, by default is 1SWITCH2={RATIONAL R_0=0.516}The switching functions to use for each of the contacts in your mapATOMS3=37,4833the atoms involved in each of the contacts you wish to calculateREFERENCE3=0.486A reference value for a given contact, by default is 0WEIGHT3=1A weight value for a given contact, by default is 1SWITCH3={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS4=37,4857the atoms involved in each of the contacts you wish to calculateREFERENCE4=0.950A reference value for a given contact, by default is 0WEIGHT4=1A weight value for a given contact, by default is 1SWITCH4={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS5=66,805the atoms involved in each of the contacts you wish to calculateREFERENCE5=0.943A reference value for a given contact, by default is 0WEIGHT5=1A weight value for a given contact, by default is 1SWITCH5={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS6=66,4843the atoms involved in each of the contacts you wish to calculateREFERENCE6=0.987A reference value for a given contact, by default is 0WEIGHT6=1A weight value for a given contact, by default is 1SWITCH6={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS7=82,805the atoms involved in each of the contacts you wish to calculateREFERENCE7=0.852A reference value for a given contact, by default is 0WEIGHT7=1A weight value for a given contact, by default is 1SWITCH7={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS8=82,4843the atoms involved in each of the contacts you wish to calculateREFERENCE8=0.966A reference value for a given contact, by default is 0WEIGHT8=1A weight value for a given contact, by default is 1SWITCH8={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS9=82,4857the atoms involved in each of the contacts you wish to calculateREFERENCE9=0.781A reference value for a given contact, by default is 0WEIGHT9=1A weight value for a given contact, by default is 1SWITCH9={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS10=82,4905the atoms involved in each of the contacts you wish to calculateREFERENCE10=0.866A reference value for a given contact, by default is 0WEIGHT10=1A weight value for a given contact, by default is 1SWITCH10={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS11=96,859the atoms involved in each of the contacts you wish to calculateREFERENCE11=0.903A reference value for a given contact, by default is 0WEIGHT11=1A weight value for a given contact, by default is 1SWITCH11={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS12=110,805the atoms involved in each of the contacts you wish to calculateREFERENCE12=0.612A reference value for a given contact, by default is 0WEIGHT12=1A weight value for a given contact, by default is 1SWITCH12={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS13=110,859the atoms involved in each of the contacts you wish to calculateREFERENCE13=0.762A reference value for a given contact, by default is 0WEIGHT13=1A weight value for a given contact, by default is 1SWITCH13={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS14=121,189the atoms involved in each of the contacts you wish to calculateREFERENCE14=0.988A reference value for a given contact, by default is 0WEIGHT14=1A weight value for a given contact, by default is 1SWITCH14={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS15=121,846the atoms involved in each of the contacts you wish to calculateREFERENCE15=0.980A reference value for a given contact, by default is 0WEIGHT15=1A weight value for a given contact, by default is 1SWITCH15={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS16=121,859the atoms involved in each of the contacts you wish to calculateREFERENCE16=0.985A reference value for a given contact, by default is 0WEIGHT16=1A weight value for a given contact, by default is 1SWITCH16={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS17=135,160the atoms involved in each of the contacts you wish to calculateREFERENCE17=0.770A reference value for a given contact, by default is 0WEIGHT17=1A weight value for a given contact, by default is 1SWITCH17={RATIONAL R_0=0.516}The switching functions to use for each of the contacts in your mapATOMS18=135,174the atoms involved in each of the contacts you wish to calculateREFERENCE18=0.900A reference value for a given contact, by default is 0WEIGHT18=1A weight value for a given contact, by default is 1SWITCH18={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS19=135,189the atoms involved in each of the contacts you wish to calculateREFERENCE19=0.501A reference value for a given contact, by default is 0WEIGHT19=1A weight value for a given contact, by default is 1SWITCH19={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS20=146,189the atoms involved in each of the contacts you wish to calculateREFERENCE20=0.821A reference value for a given contact, by default is 0WEIGHT20=1A weight value for a given contact, by default is 1SWITCH20={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS21=189,458the atoms involved in each of the contacts you wish to calculateREFERENCE21=0.799A reference value for a given contact, by default is 0WEIGHT21=1A weight value for a given contact, by default is 1SWITCH21={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS22=189,492the atoms involved in each of the contacts you wish to calculateREFERENCE22=0.903A reference value for a given contact, by default is 0WEIGHT22=1A weight value for a given contact, by default is 1SWITCH22={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS23=214,458the atoms involved in each of the contacts you wish to calculateREFERENCE23=0.964A reference value for a given contact, by default is 0WEIGHT23=1A weight value for a given contact, by default is 1SWITCH23={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS24=214,706the atoms involved in each of the contacts you wish to calculateREFERENCE24=0.821A reference value for a given contact, by default is 0WEIGHT24=1A weight value for a given contact, by default is 1SWITCH24={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS25=226,424the atoms involved in each of the contacts you wish to calculateREFERENCE25=0.903A reference value for a given contact, by default is 0WEIGHT25=1A weight value for a given contact, by default is 1SWITCH25={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS26=226,441the atoms involved in each of the contacts you wish to calculateREFERENCE26=0.965A reference value for a given contact, by default is 0WEIGHT26=1A weight value for a given contact, by default is 1SWITCH26={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS27=238,389the atoms involved in each of the contacts you wish to calculateREFERENCE27=0.987A reference value for a given contact, by default is 0WEIGHT27=1A weight value for a given contact, by default is 1SWITCH27={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS28=238,424the atoms involved in each of the contacts you wish to calculateREFERENCE28=0.968A reference value for a given contact, by default is 0WEIGHT28=1A weight value for a given contact, by default is 1SWITCH28={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS29=256,286the atoms involved in each of the contacts you wish to calculateREFERENCE29=0.929A reference value for a given contact, by default is 0WEIGHT29=1A weight value for a given contact, by default is 1SWITCH29={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS30=256,405the atoms involved in each of the contacts you wish to calculateREFERENCE30=0.946A reference value for a given contact, by default is 0WEIGHT30=1A weight value for a given contact, by default is 1SWITCH30={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS31=256,1475the atoms involved in each of the contacts you wish to calculateREFERENCE31=0.940A reference value for a given contact, by default is 0WEIGHT31=1A weight value for a given contact, by default is 1SWITCH31={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS32=286,362the atoms involved in each of the contacts you wish to calculateREFERENCE32=0.876A reference value for a given contact, by default is 0WEIGHT32=1A weight value for a given contact, by default is 1SWITCH32={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS33=286,405the 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=0.896}The switching functions to use for each of the contacts in your mapATOMS34=286,1416the atoms involved in each of the contacts you wish to calculateREFERENCE34=0.692A reference value for a given contact, by default is 0WEIGHT34=1A weight value for a given contact, by default is 1SWITCH34={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS35=286,1458the atoms involved in each of the contacts you wish to calculateREFERENCE35=0.986A reference value for a given contact, by default is 0WEIGHT35=1A weight value for a given contact, by default is 1SWITCH35={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS36=286,1475the atoms involved in each of the contacts you wish to calculateREFERENCE36=0.879A reference value for a given contact, by default is 0WEIGHT36=1A weight value for a given contact, by default is 1SWITCH36={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS37=314,1269the atoms involved in each of the contacts you wish to calculateREFERENCE37=0.724A reference value for a given contact, by default is 0WEIGHT37=3A weight value for a given contact, by default is 1SWITCH37={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS38=362,405the atoms involved in each of the contacts you wish to calculateREFERENCE38=0.772A reference value for a given contact, by default is 0WEIGHT38=1A weight value for a given contact, by default is 1SWITCH38={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS39=362,1165the atoms involved in each of the contacts you wish to calculateREFERENCE39=0.984A reference value for a given contact, by default is 0WEIGHT39=1A weight value for a given contact, by default is 1SWITCH39={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS40=362,1186the atoms involved in each of the contacts you wish to calculateREFERENCE40=0.986A reference value for a given contact, by default is 0WEIGHT40=1A weight value for a given contact, by default is 1SWITCH40={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS41=362,1416the atoms involved in each of the contacts you wish to calculateREFERENCE41=0.767A reference value for a given contact, by default is 0WEIGHT41=1A weight value for a given contact, by default is 1SWITCH41={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS42=405,1154the atoms involved in each of the contacts you wish to calculateREFERENCE42=0.843A reference value for a given contact, by default is 0WEIGHT42=1A weight value for a given contact, by default is 1SWITCH42={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS43=405,1165the atoms involved in each of the contacts you wish to calculateREFERENCE43=0.953A reference value for a given contact, by default is 0WEIGHT43=1A weight value for a given contact, by default is 1SWITCH43={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS44=405,1416the atoms involved in each of the contacts you wish to calculateREFERENCE44=0.583A reference value for a given contact, by default is 0WEIGHT44=1A weight value for a given contact, by default is 1SWITCH44={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS45=405,1475the atoms involved in each of the contacts you wish to calculateREFERENCE45=0.928A reference value for a given contact, by default is 0WEIGHT45=1A weight value for a given contact, by default is 1SWITCH45={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS46=424,214the atoms involved in each of the contacts you wish to calculateREFERENCE46=0.932A reference value for a given contact, by default is 0WEIGHT46=1A weight value for a given contact, by default is 1SWITCH46={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS47=424,706the atoms involved in each of the contacts you wish to calculateREFERENCE47=0.902A reference value for a given contact, by default is 0WEIGHT47=1A weight value for a given contact, by default is 1SWITCH47={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS48=424,1056the atoms involved in each of the contacts you wish to calculateREFERENCE48=0.916A reference value for a given contact, by default is 0WEIGHT48=1A weight value for a given contact, by default is 1SWITCH48={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS49=424,1154the atoms involved in each of the contacts you wish to calculateREFERENCE49=0.658A reference value for a given contact, by default is 0WEIGHT49=1A weight value for a given contact, by default is 1SWITCH49={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS50=441,1010the atoms involved in each of the contacts you wish to calculateREFERENCE50=0.855A reference value for a given contact, by default is 0WEIGHT50=1A weight value for a given contact, by default is 1SWITCH50={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS51=441,1024the atoms involved in each of the contacts you wish to calculateREFERENCE51=0.524A reference value for a given contact, by default is 0WEIGHT51=1A weight value for a given contact, by default is 1SWITCH51={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS52=458,706the atoms involved in each of the contacts you wish to calculateREFERENCE52=0.972A reference value for a given contact, by default is 0WEIGHT52=1A weight value for a given contact, by default is 1SWITCH52={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS53=458,1024the atoms involved in each of the contacts you wish to calculateREFERENCE53=0.989A reference value for a given contact, by default is 0WEIGHT53=1A weight value for a given contact, by default is 1SWITCH53={RATIONAL R_0=1.149}The switching functions to use for each of the contacts in your mapATOMS54=480,978the atoms involved in each of the contacts you wish to calculateREFERENCE54=0.998A reference value for a given contact, by default is 0WEIGHT54=3A weight value for a given contact, by default is 1SWITCH54={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS55=480,1010the atoms involved in each of the contacts you wish to calculateREFERENCE55=0.860A reference value for a given contact, by default is 0WEIGHT55=1A weight value for a given contact, by default is 1SWITCH55={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS56=492,900the atoms involved in each of the contacts you wish to calculateREFERENCE56=0.982A reference value for a given contact, by default is 0WEIGHT56=1A weight value for a given contact, by default is 1SWITCH56={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS57=492,991the atoms involved in each of the contacts you wish to calculateREFERENCE57=0.942A reference value for a given contact, by default is 0WEIGHT57=1A weight value for a given contact, by default is 1SWITCH57={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS58=506,900the atoms involved in each of the contacts you wish to calculateREFERENCE58=0.994A reference value for a given contact, by default is 0WEIGHT58=1A weight value for a given contact, by default is 1SWITCH58={RATIONAL R_0=1.149}The switching functions to use for each of the contacts in your mapATOMS59=524,545the atoms involved in each of the contacts you wish to calculateREFERENCE59=0.879A reference value for a given contact, by default is 0WEIGHT59=1A weight value for a given contact, by default is 1SWITCH59={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS60=524,937the atoms involved in each of the contacts you wish to calculateREFERENCE60=0.959A reference value for a given contact, by default is 0WEIGHT60=1A weight value for a given contact, by default is 1SWITCH60={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS61=524,949the atoms involved in each of the contacts you wish to calculateREFERENCE61=0.676A reference value for a given contact, by default is 0WEIGHT61=1A weight value for a given contact, by default is 1SWITCH61={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS62=533,949the atoms involved in each of the contacts you wish to calculateREFERENCE62=0.926A reference value for a given contact, by default is 0WEIGHT62=1A weight value for a given contact, by default is 1SWITCH62={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS63=533,2021the atoms involved in each of the contacts you wish to calculateREFERENCE63=0.956A reference value for a given contact, by default is 0WEIGHT63=1A weight value for a given contact, by default is 1SWITCH63={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS64=545,1010the atoms involved in each of the contacts you wish to calculateREFERENCE64=0.961A reference value for a given contact, by default is 0WEIGHT64=1A weight value for a given contact, by default is 1SWITCH64={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS65=545,1574the atoms involved in each of the contacts you wish to calculateREFERENCE65=0.981A reference value for a given contact, by default is 0WEIGHT65=1A weight value for a given contact, by default is 1SWITCH65={RATIONAL R_0=1.149}The switching functions to use for each of the contacts in your mapATOMS66=545,1616the atoms involved in each of the contacts you wish to calculateREFERENCE66=0.994A reference value for a given contact, by default is 0WEIGHT66=1A weight value for a given contact, by default is 1SWITCH66={RATIONAL R_0=1.149}The switching functions to use for each of the contacts in your mapATOMS67=545,1628the atoms involved in each of the contacts you wish to calculateREFERENCE67=0.956A reference value for a given contact, by default is 0WEIGHT67=1A weight value for a given contact, by default is 1SWITCH67={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS68=557,587the atoms involved in each of the contacts you wish to calculateREFERENCE68=0.952A reference value for a given contact, by default is 0WEIGHT68=1A weight value for a given contact, by default is 1SWITCH68={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS69=557,886the atoms involved in each of the contacts you wish to calculateREFERENCE69=0.792A reference value for a given contact, by default is 0WEIGHT69=1A weight value for a given contact, by default is 1SWITCH69={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS70=557,949the atoms involved in each of the contacts you wish to calculateREFERENCE70=0.879A reference value for a given contact, by default is 0WEIGHT70=1A weight value for a given contact, by default is 1SWITCH70={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS71=557,991the atoms involved in each of the contacts you wish to calculateREFERENCE71=0.930A reference value for a given contact, by default is 0WEIGHT71=1A weight value for a given contact, by default is 1SWITCH71={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS72=557,1628the atoms involved in each of the contacts you wish to calculateREFERENCE72=0.948A reference value for a given contact, by default is 0WEIGHT72=1A weight value for a given contact, by default is 1SWITCH72={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS73=557,1670the atoms involved in each of the contacts you wish to calculateREFERENCE73=0.931A reference value for a given contact, by default is 0WEIGHT73=1A weight value for a given contact, by default is 1SWITCH73={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS74=557,5039the atoms involved in each of the contacts you wish to calculateREFERENCE74=0.906A reference value for a given contact, by default is 0WEIGHT74=1A weight value for a given contact, by default is 1SWITCH74={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS75=573,1010the atoms involved in each of the contacts you wish to calculateREFERENCE75=0.945A reference value for a given contact, by default is 0WEIGHT75=1A weight value for a given contact, by default is 1SWITCH75={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS76=573,1042the atoms involved in each of the contacts you wish to calculateREFERENCE76=0.985A reference value for a given contact, by default is 0WEIGHT76=1A weight value for a given contact, by default is 1SWITCH76={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS77=573,1616the atoms involved in each of the contacts you wish to calculateREFERENCE77=0.802A reference value for a given contact, by default is 0WEIGHT77=1A weight value for a given contact, by default is 1SWITCH77={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS78=573,1647the atoms involved in each of the contacts you wish to calculateREFERENCE78=0.989A reference value for a given contact, by default is 0WEIGHT78=1A weight value for a given contact, by default is 1SWITCH78={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS79=587,762the atoms involved in each of the contacts you wish to calculateREFERENCE79=0.991A reference value for a given contact, by default is 0WEIGHT79=1A weight value for a given contact, by default is 1SWITCH79={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS80=587,846the atoms involved in each of the contacts you wish to calculateREFERENCE80=0.908A reference value for a given contact, by default is 0WEIGHT80=1A weight value for a given contact, by default is 1SWITCH80={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS81=587,886the atoms involved in each of the contacts you wish to calculateREFERENCE81=0.883A reference value for a given contact, by default is 0WEIGHT81=1A weight value for a given contact, by default is 1SWITCH81={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS82=587,991the atoms involved in each of the contacts you wish to calculateREFERENCE82=0.958A reference value for a given contact, by default is 0WEIGHT82=1A weight value for a given contact, by default is 1SWITCH82={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS83=587,1024the atoms involved in each of the contacts you wish to calculateREFERENCE83=0.967A reference value for a given contact, by default is 0WEIGHT83=1A weight value for a given contact, by default is 1SWITCH83={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS84=587,1670the atoms involved in each of the contacts you wish to calculateREFERENCE84=0.920A reference value for a given contact, by default is 0WEIGHT84=1A weight value for a given contact, by default is 1SWITCH84={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS85=603,573the atoms involved in each of the contacts you wish to calculateREFERENCE85=0.907A reference value for a given contact, by default is 0WEIGHT85=1A weight value for a given contact, by default is 1SWITCH85={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS86=603,762the atoms involved in each of the contacts you wish to calculateREFERENCE86=0.929A reference value for a given contact, by default is 0WEIGHT86=1A weight value for a given contact, by default is 1SWITCH86={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS87=603,1042the atoms involved in each of the contacts you wish to calculateREFERENCE87=0.521A reference value for a given contact, by default is 0WEIGHT87=1A weight value for a given contact, by default is 1SWITCH87={RATIONAL R_0=0.516}The switching functions to use for each of the contacts in your mapATOMS88=603,1071the atoms involved in each of the contacts you wish to calculateREFERENCE88=0.980A reference value for a given contact, by default is 0WEIGHT88=1A weight value for a given contact, by default is 1SWITCH88={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS89=603,1431the atoms involved in each of the contacts you wish to calculateREFERENCE89=0.908A reference value for a given contact, by default is 0WEIGHT89=1A weight value for a given contact, by default is 1SWITCH89={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS90=603,1681the atoms involved in each of the contacts you wish to calculateREFERENCE90=0.987A reference value for a given contact, by default is 0WEIGHT90=1A weight value for a given contact, by default is 1SWITCH90={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS91=603,1741the atoms involved in each of the contacts you wish to calculateREFERENCE91=0.987A reference value for a given contact, by default is 0WEIGHT91=1A weight value for a given contact, by default is 1SWITCH91={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS92=603,1777the atoms involved in each of the contacts you wish to calculateREFERENCE92=0.855A reference value for a given contact, by default is 0WEIGHT92=1A weight value for a given contact, by default is 1SWITCH92={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS93=603,1793the atoms involved in each of the contacts you wish to calculateREFERENCE93=0.903A reference value for a given contact, by default is 0WEIGHT93=1A weight value for a given contact, by default is 1SWITCH93={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS94=617,678the atoms involved in each of the contacts you wish to calculateREFERENCE94=0.599A reference value for a given contact, by default is 0WEIGHT94=1A weight value for a given contact, by default is 1SWITCH94={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS95=617,687the atoms involved in each of the contacts you wish to calculateREFERENCE95=0.974A reference value for a given contact, by default is 0WEIGHT95=1A weight value for a given contact, by default is 1SWITCH95={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS96=617,743the atoms involved in each of the contacts you wish to calculateREFERENCE96=0.954A reference value for a given contact, by default is 0WEIGHT96=1A weight value for a given contact, by default is 1SWITCH96={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS97=617,762the atoms involved in each of the contacts you wish to calculateREFERENCE97=0.934A reference value for a given contact, by default is 0WEIGHT97=1A weight value for a given contact, by default is 1SWITCH97={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS98=617,1056the atoms involved in each of the contacts you wish to calculateREFERENCE98=0.833A reference value for a given contact, by default is 0WEIGHT98=1A weight value for a given contact, by default is 1SWITCH98={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS99=617,1071the atoms involved in each of the contacts you wish to calculateREFERENCE99=0.957A reference value for a given contact, by default is 0WEIGHT99=1A weight value for a given contact, by default is 1SWITCH99={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS100=617,1114the atoms involved in each of the contacts you wish to calculateREFERENCE100=0.969A reference value for a given contact, by default is 0WEIGHT100=1A weight value for a given contact, by default is 1SWITCH100={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS101=629,678the atoms involved in each of the contacts you wish to calculateREFERENCE101=0.968A reference value for a given contact, by default is 0WEIGHT101=1A weight value for a given contact, by default is 1SWITCH101={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS102=629,1693the atoms involved in each of the contacts you wish to calculateREFERENCE102=0.891A reference value for a given contact, by default is 0WEIGHT102=1A weight value for a given contact, by default is 1SWITCH102={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS103=629,1710the atoms involved in each of the contacts you wish to calculateREFERENCE103=0.937A reference value for a given contact, by default is 0WEIGHT103=1A weight value for a given contact, by default is 1SWITCH103={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS104=629,1741the atoms involved in each of the contacts you wish to calculateREFERENCE104=0.933A reference value for a given contact, by default is 0WEIGHT104=1A weight value for a given contact, by default is 1SWITCH104={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS105=641,1710the atoms involved in each of the contacts you wish to calculateREFERENCE105=0.876A reference value for a given contact, by default is 0WEIGHT105=1A weight value for a given contact, by default is 1SWITCH105={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS106=658,2814the atoms involved in each of the contacts you wish to calculateREFERENCE106=0.713A reference value for a given contact, by default is 0WEIGHT106=1A weight value for a given contact, by default is 1SWITCH106={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS107=658,2867the atoms involved in each of the contacts you wish to calculateREFERENCE107=0.927A reference value for a given contact, by default is 0WEIGHT107=1A weight value for a given contact, by default is 1SWITCH107={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS108=658,2886the atoms involved in each of the contacts you wish to calculateREFERENCE108=0.761A reference value for a given contact, by default is 0WEIGHT108=1A weight value for a given contact, by default is 1SWITCH108={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS109=678,743the atoms involved in each of the contacts you wish to calculateREFERENCE109=0.987A reference value for a given contact, by default is 0WEIGHT109=1A weight value for a given contact, by default is 1SWITCH109={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS110=678,4781the atoms involved in each of the contacts you wish to calculateREFERENCE110=0.868A reference value for a given contact, by default is 0WEIGHT110=1A weight value for a given contact, by default is 1SWITCH110={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS111=678,4798the atoms involved in each of the contacts you wish to calculateREFERENCE111=0.845A reference value for a given contact, by default is 0WEIGHT111=1A weight value for a given contact, by default is 1SWITCH111={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS112=687,725the atoms involved in each of the contacts you wish to calculateREFERENCE112=0.956A reference value for a given contact, by default is 0WEIGHT112=1A weight value for a given contact, by default is 1SWITCH112={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS113=687,743the atoms involved in each of the contacts you wish to calculateREFERENCE113=0.966A reference value for a given contact, by default is 0WEIGHT113=1A weight value for a given contact, by default is 1SWITCH113={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS114=687,1056the atoms involved in each of the contacts you wish to calculateREFERENCE114=0.784A reference value for a given contact, by default is 0WEIGHT114=1A weight value for a given contact, by default is 1SWITCH114={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS115=687,3482the atoms involved in each of the contacts you wish to calculateREFERENCE115=0.877A reference value for a given contact, by default is 0WEIGHT115=1A weight value for a given contact, by default is 1SWITCH115={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS116=687,3539the atoms involved in each of the contacts you wish to calculateREFERENCE116=0.854A reference value for a given contact, by default is 0WEIGHT116=1A weight value for a given contact, by default is 1SWITCH116={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS117=706,1056the atoms involved in each of the contacts you wish to calculateREFERENCE117=0.805A reference value for a given contact, by default is 0WEIGHT117=1A weight value for a given contact, by default is 1SWITCH117={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS118=706,3539the atoms involved in each of the contacts you wish to calculateREFERENCE118=0.927A reference value for a given contact, by default is 0WEIGHT118=1A weight value for a given contact, by default is 1SWITCH118={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS119=725,789the atoms involved in each of the contacts you wish to calculateREFERENCE119=0.851A reference value for a given contact, by default is 0WEIGHT119=1A weight value for a given contact, by default is 1SWITCH119={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS120=725,3462the atoms involved in each of the contacts you wish to calculateREFERENCE120=0.962A reference value for a given contact, by default is 0WEIGHT120=1A weight value for a given contact, by default is 1SWITCH120={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS121=743,789the atoms involved in each of the contacts you wish to calculateREFERENCE121=0.901A reference value for a given contact, by default is 0WEIGHT121=1A weight value for a given contact, by default is 1SWITCH121={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS122=743,4781the atoms involved in each of the contacts you wish to calculateREFERENCE122=0.804A reference value for a given contact, by default is 0WEIGHT122=1A weight value for a given contact, by default is 1SWITCH122={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS123=762,829the atoms involved in each of the contacts you wish to calculateREFERENCE123=0.889A reference value for a given contact, by default is 0WEIGHT123=1A weight value for a given contact, by default is 1SWITCH123={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS124=762,1024the atoms involved in each of the contacts you wish to calculateREFERENCE124=0.491A reference value for a given contact, by default is 0WEIGHT124=1A weight value for a given contact, by default is 1SWITCH124={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS125=762,1681the atoms involved in each of the contacts you wish to calculateREFERENCE125=0.881A reference value for a given contact, by default is 0WEIGHT125=1A weight value for a given contact, by default is 1SWITCH125={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS126=762,4781the atoms involved in each of the contacts you wish to calculateREFERENCE126=0.990A reference value for a given contact, by default is 0WEIGHT126=1A weight value for a given contact, by default is 1SWITCH126={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS127=789,110the atoms involved in each of the contacts you wish to calculateREFERENCE127=0.744A reference value for a given contact, by default is 0WEIGHT127=1A weight value for a given contact, by default is 1SWITCH127={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS128=789,3414the atoms involved in each of the contacts you wish to calculateREFERENCE128=0.965A reference value for a given contact, by default is 0WEIGHT128=3A weight value for a given contact, by default is 1SWITCH128={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS129=789,4798the atoms involved in each of the contacts you wish to calculateREFERENCE129=0.951A reference value for a given contact, by default is 0WEIGHT129=1A weight value for a given contact, by default is 1SWITCH129={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS130=805,4843the atoms involved in each of the contacts you wish to calculateREFERENCE130=0.996A reference value for a given contact, by default is 0WEIGHT130=1A weight value for a given contact, by default is 1SWITCH130={RATIONAL R_0=1.149}The switching functions to use for each of the contacts in your mapATOMS131=829,4781the atoms involved in each of the contacts you wish to calculateREFERENCE131=0.901A reference value for a given contact, by default is 0WEIGHT131=1A weight value for a given contact, by default is 1SWITCH131={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS132=829,4886the atoms involved in each of the contacts you wish to calculateREFERENCE132=0.954A reference value for a given contact, by default is 0WEIGHT132=1A weight value for a given contact, by default is 1SWITCH132={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS133=829,4905the atoms involved in each of the contacts you wish to calculateREFERENCE133=0.937A reference value for a given contact, by default is 0WEIGHT133=1A weight value for a given contact, by default is 1SWITCH133={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS134=846,991the atoms involved in each of the contacts you wish to calculateREFERENCE134=0.891A reference value for a given contact, by default is 0WEIGHT134=1A weight value for a given contact, by default is 1SWITCH134={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS135=846,1024the atoms involved in each of the contacts you wish to calculateREFERENCE135=0.693A reference value for a given contact, by default is 0WEIGHT135=1A weight value for a given contact, by default is 1SWITCH135={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS136=871,900the 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=0.770}The switching functions to use for each of the contacts in your mapATOMS137=871,918the atoms involved in each of the contacts you wish to calculateREFERENCE137=0.916A reference value for a given contact, by default is 0WEIGHT137=1A weight value for a given contact, by default is 1SWITCH137={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS138=871,927the atoms involved in each of the contacts you wish to calculateREFERENCE138=0.519A reference value for a given contact, by default is 0WEIGHT138=1A weight value for a given contact, by default is 1SWITCH138={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS139=871,4905the atoms involved in each of the contacts you wish to calculateREFERENCE139=0.897A reference value for a given contact, by default is 0WEIGHT139=1A weight value for a given contact, by default is 1SWITCH139={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS140=871,4977the atoms involved in each of the contacts you wish to calculateREFERENCE140=0.875A reference value for a given contact, by default is 0WEIGHT140=1A weight value for a given contact, by default is 1SWITCH140={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS141=886,991the atoms involved in each of the contacts you wish to calculateREFERENCE141=0.762A reference value for a given contact, by default is 0WEIGHT141=1A weight value for a given contact, by default is 1SWITCH141={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS142=886,4955the atoms involved in each of the contacts you wish to calculateREFERENCE142=0.853A reference value for a given contact, by default is 0WEIGHT142=1A weight value for a given contact, by default is 1SWITCH142={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS143=886,4977the atoms involved in each of the contacts you wish to calculateREFERENCE143=0.910A reference value for a given contact, by default is 0WEIGHT143=1A weight value for a given contact, by default is 1SWITCH143={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS144=886,5039the atoms involved in each of the contacts you wish to calculateREFERENCE144=0.793A reference value for a given contact, by default is 0WEIGHT144=1A weight value for a given contact, by default is 1SWITCH144={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS145=900,927the atoms involved in each of the contacts you wish to calculateREFERENCE145=0.870A reference value for a given contact, by default is 0WEIGHT145=1A weight value for a given contact, by default is 1SWITCH145={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS146=900,937the atoms involved in each of the contacts you wish to calculateREFERENCE146=0.762A reference value for a given contact, by default is 0WEIGHT146=1A weight value for a given contact, by default is 1SWITCH146={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS147=900,991the atoms involved in each of the contacts you wish to calculateREFERENCE147=0.914A reference value for a given contact, by default is 0WEIGHT147=1A weight value for a given contact, by default is 1SWITCH147={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS148=927,949the atoms involved in each of the contacts you wish to calculateREFERENCE148=0.922A reference value for a given contact, by default is 0WEIGHT148=1A weight value for a given contact, by default is 1SWITCH148={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS149=927,4977the atoms involved in each of the contacts you wish to calculateREFERENCE149=0.903A reference value for a given contact, by default is 0WEIGHT149=1A weight value for a given contact, by default is 1SWITCH149={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS150=949,545the atoms involved in each of the contacts you wish to calculateREFERENCE150=0.766A reference value for a given contact, by default is 0WEIGHT150=1A weight value for a given contact, by default is 1SWITCH150={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS151=949,900the atoms involved in each of the contacts you wish to calculateREFERENCE151=0.827A reference value for a given contact, by default is 0WEIGHT151=1A weight value for a given contact, by default is 1SWITCH151={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS152=949,5039the atoms involved in each of the contacts you wish to calculateREFERENCE152=0.670A reference value for a given contact, by default is 0WEIGHT152=1A weight value for a given contact, by default is 1SWITCH152={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS153=978,1010the atoms involved in each of the contacts you wish to calculateREFERENCE153=0.949A reference value for a given contact, by default is 0WEIGHT153=1A weight value for a given contact, by default is 1SWITCH153={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS154=978,1548the atoms involved in each of the contacts you wish to calculateREFERENCE154=0.987A reference value for a given contact, by default is 0WEIGHT154=1A weight value for a given contact, by default is 1SWITCH154={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS155=991,506the atoms involved in each of the contacts you wish to calculateREFERENCE155=0.791A reference value for a given contact, by default is 0WEIGHT155=1A weight value for a given contact, by default is 1SWITCH155={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS156=991,1024the atoms involved in each of the contacts you wish to calculateREFERENCE156=0.957A reference value for a given contact, by default is 0WEIGHT156=1A weight value for a given contact, by default is 1SWITCH156={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS157=1010,1548the atoms involved in each of the contacts you wish to calculateREFERENCE157=0.944A reference value for a given contact, by default is 0WEIGHT157=1A weight value for a given contact, by default is 1SWITCH157={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS158=1042,1071the atoms involved in each of the contacts you wish to calculateREFERENCE158=0.980A reference value for a given contact, by default is 0WEIGHT158=1A weight value for a given contact, by default is 1SWITCH158={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS159=1042,1431the atoms involved in each of the contacts you wish to calculateREFERENCE159=0.975A reference value for a given contact, by default is 0WEIGHT159=1A weight value for a given contact, by default is 1SWITCH159={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS160=1042,1475the atoms involved in each of the contacts you wish to calculateREFERENCE160=0.885A reference value for a given contact, by default is 0WEIGHT160=1A weight value for a given contact, by default is 1SWITCH160={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS161=1056,1114the atoms involved in each of the contacts you wish to calculateREFERENCE161=0.958A reference value for a given contact, by default is 0WEIGHT161=1A weight value for a given contact, by default is 1SWITCH161={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS162=1056,1130the atoms involved in each of the contacts you wish to calculateREFERENCE162=0.692A reference value for a given contact, by default is 0WEIGHT162=1A weight value for a given contact, by default is 1SWITCH162={RATIONAL R_0=0.516}The switching functions to use for each of the contacts in your mapATOMS163=1056,1154the atoms involved in each of the contacts you wish to calculateREFERENCE163=0.994A reference value for a given contact, by default is 0WEIGHT163=1A weight value for a given contact, by default is 1SWITCH163={RATIONAL R_0=1.149}The switching functions to use for each of the contacts in your mapATOMS164=1071,1741the atoms involved in each of the contacts you wish to calculateREFERENCE164=0.973A reference value for a given contact, by default is 0WEIGHT164=1A weight value for a given contact, by default is 1SWITCH164={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS165=1094,1186the atoms involved in each of the contacts you wish to calculateREFERENCE165=0.911A reference value for a given contact, by default is 0WEIGHT165=1A weight value for a given contact, by default is 1SWITCH165={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS166=1094,1269the atoms involved in each of the contacts you wish to calculateREFERENCE166=0.930A reference value for a given contact, by default is 0WEIGHT166=3A weight value for a given contact, by default is 1SWITCH166={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS167=1094,1281the atoms involved in each of the contacts you wish to calculateREFERENCE167=0.908A reference value for a given contact, by default is 0WEIGHT167=1A weight value for a given contact, by default is 1SWITCH167={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS168=1094,1342the atoms involved in each of the contacts you wish to calculateREFERENCE168=0.946A reference value for a given contact, by default is 0WEIGHT168=1A weight value for a given contact, by default is 1SWITCH168={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS169=1094,1361the atoms involved in each of the contacts you wish to calculateREFERENCE169=0.960A reference value for a given contact, by default is 0WEIGHT169=1A weight value for a given contact, by default is 1SWITCH169={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS170=1094,1416the atoms involved in each of the contacts you wish to calculateREFERENCE170=0.998A reference value for a given contact, by default is 0WEIGHT170=3A weight value for a given contact, by default is 1SWITCH170={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS171=1102,1154the atoms involved in each of the contacts you wish to calculateREFERENCE171=0.886A reference value for a given contact, by default is 0WEIGHT171=1A weight value for a given contact, by default is 1SWITCH171={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS172=1102,1174the atoms involved in each of the contacts you wish to calculateREFERENCE172=0.962A reference value for a given contact, by default is 0WEIGHT172=1A weight value for a given contact, by default is 1SWITCH172={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS173=1102,3674the atoms involved in each of the contacts you wish to calculateREFERENCE173=0.993A reference value for a given contact, by default is 0WEIGHT173=1A weight value for a given contact, by default is 1SWITCH173={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS174=1102,3683the atoms involved in each of the contacts you wish to calculateREFERENCE174=0.995A reference value for a given contact, by default is 0WEIGHT174=1A weight value for a given contact, by default is 1SWITCH174={RATIONAL R_0=1.149}The switching functions to use for each of the contacts in your mapATOMS175=1114,3683the atoms involved in each of the contacts you wish to calculateREFERENCE175=0.996A reference value for a given contact, by default is 0WEIGHT175=1A weight value for a given contact, by default is 1SWITCH175={RATIONAL R_0=1.149}The switching functions to use for each of the contacts in your mapATOMS176=1130,1154the atoms involved in each of the contacts you wish to calculateREFERENCE176=0.976A reference value for a given contact, by default is 0WEIGHT176=1A weight value for a given contact, by default is 1SWITCH176={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS177=1130,3539the atoms involved in each of the contacts you wish to calculateREFERENCE177=0.904A reference value for a given contact, by default is 0WEIGHT177=1A weight value for a given contact, by default is 1SWITCH177={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS178=1130,3614the atoms involved in each of the contacts you wish to calculateREFERENCE178=0.841A reference value for a given contact, by default is 0WEIGHT178=1A weight value for a given contact, by default is 1SWITCH178={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS179=1145,424the atoms involved in each of the contacts you wish to calculateREFERENCE179=0.592A reference value for a given contact, by default is 0WEIGHT179=1A weight value for a given contact, by default is 1SWITCH179={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS180=1165,1186the atoms involved in each of the contacts you wish to calculateREFERENCE180=0.984A reference value for a given contact, by default is 0WEIGHT180=1A weight value for a given contact, by default is 1SWITCH180={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS181=1174,3674the atoms involved in each of the contacts you wish to calculateREFERENCE181=0.672A reference value for a given contact, by default is 0WEIGHT181=1A weight value for a given contact, by default is 1SWITCH181={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS182=1186,1269the atoms involved in each of the contacts you wish to calculateREFERENCE182=0.944A reference value for a given contact, by default is 0WEIGHT182=1A weight value for a given contact, by default is 1SWITCH182={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS183=1220,1254the atoms involved in each of the contacts you wish to calculateREFERENCE183=0.952A reference value for a given contact, by default is 0WEIGHT183=3A weight value for a given contact, by default is 1SWITCH183={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS184=1220,1269the atoms involved in each of the contacts you wish to calculateREFERENCE184=0.951A reference value for a given contact, by default is 0WEIGHT184=3A weight value for a given contact, by default is 1SWITCH184={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS185=1235,3719the atoms involved in each of the contacts you wish to calculateREFERENCE185=0.991A reference value for a given contact, by default is 0WEIGHT185=1A weight value for a given contact, by default is 1SWITCH185={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS186=1254,3856the atoms involved in each of the contacts you wish to calculateREFERENCE186=0.980A reference value for a given contact, by default is 0WEIGHT186=3A weight value for a given contact, by default is 1SWITCH186={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS187=1269,1342the atoms involved in each of the contacts you wish to calculateREFERENCE187=0.972A reference value for a given contact, by default is 0WEIGHT187=1A weight value for a given contact, by default is 1SWITCH187={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS188=1281,1361the atoms involved in each of the contacts you wish to calculateREFERENCE188=0.843A reference value for a given contact, by default is 0WEIGHT188=1A weight value for a given contact, by default is 1SWITCH188={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS189=1281,3674the atoms involved in each of the contacts you wish to calculateREFERENCE189=0.941A reference value for a given contact, by default is 0WEIGHT189=1A weight value for a given contact, by default is 1SWITCH189={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS190=1281,3719the atoms involved in each of the contacts you wish to calculateREFERENCE190=0.987A reference value for a given contact, by default is 0WEIGHT190=1A weight value for a given contact, by default is 1SWITCH190={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS191=1281,3738the atoms involved in each of the contacts you wish to calculateREFERENCE191=0.756A reference value for a given contact, by default is 0WEIGHT191=1A weight value for a given contact, by default is 1SWITCH191={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS192=1281,3802the atoms involved in each of the contacts you wish to calculateREFERENCE192=0.946A reference value for a given contact, by default is 0WEIGHT192=1A weight value for a given contact, by default is 1SWITCH192={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS193=1299,1333the atoms involved in each of the contacts you wish to calculateREFERENCE193=0.947A reference value for a given contact, by default is 0WEIGHT193=1A weight value for a given contact, by default is 1SWITCH193={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS194=1299,1342the atoms involved in each of the contacts you wish to calculateREFERENCE194=0.994A reference value for a given contact, by default is 0WEIGHT194=1A weight value for a given contact, by default is 1SWITCH194={RATIONAL R_0=1.149}The switching functions to use for each of the contacts in your mapATOMS195=1299,1361the atoms involved in each of the contacts you wish to calculateREFERENCE195=0.974A reference value for a given contact, by default is 0WEIGHT195=1A weight value for a given contact, by default is 1SWITCH195={RATIONAL R_0=1.149}The switching functions to use for each of the contacts in your mapATOMS196=1299,3802the atoms involved in each of the contacts you wish to calculateREFERENCE196=0.750A reference value for a given contact, by default is 0WEIGHT196=1A weight value for a given contact, by default is 1SWITCH196={RATIONAL R_0=0.516}The switching functions to use for each of the contacts in your mapATOMS197=1299,3856the atoms involved in each of the contacts you wish to calculateREFERENCE197=0.912A reference value for a given contact, by default is 0WEIGHT197=1A weight value for a given contact, by default is 1SWITCH197={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS198=1299,3872the atoms involved in each of the contacts you wish to calculateREFERENCE198=0.963A reference value for a given contact, by default is 0WEIGHT198=1A weight value for a given contact, by default is 1SWITCH198={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS199=1316,1361the atoms involved in each of the contacts you wish to calculateREFERENCE199=0.844A reference value for a given contact, by default is 0WEIGHT199=1A weight value for a given contact, by default is 1SWITCH199={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS200=1316,1763the atoms involved in each of the contacts you wish to calculateREFERENCE200=0.948A reference value for a given contact, by default is 0WEIGHT200=1A weight value for a given contact, by default is 1SWITCH200={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS201=1316,1777the atoms involved in each of the contacts you wish to calculateREFERENCE201=0.988A reference value for a given contact, by default is 0WEIGHT201=1A weight value for a given contact, by default is 1SWITCH201={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS202=1316,1836the atoms involved in each of the contacts you wish to calculateREFERENCE202=0.976A reference value for a given contact, by default is 0WEIGHT202=1A weight value for a given contact, by default is 1SWITCH202={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS203=1316,3872the atoms involved in each of the contacts you wish to calculateREFERENCE203=0.908A reference value for a given contact, by default is 0WEIGHT203=1A weight value for a given contact, by default is 1SWITCH203={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS204=1333,3937the atoms involved in each of the contacts you wish to calculateREFERENCE204=0.975A reference value for a given contact, by default is 0WEIGHT204=1A weight value for a given contact, by default is 1SWITCH204={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS205=1342,1416the atoms involved in each of the contacts you wish to calculateREFERENCE205=0.805A reference value for a given contact, by default is 0WEIGHT205=1A weight value for a given contact, by default is 1SWITCH205={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS206=1361,1416the atoms involved in each of the contacts you wish to calculateREFERENCE206=0.688A reference value for a given contact, by default is 0WEIGHT206=1A weight value for a given contact, by default is 1SWITCH206={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS207=1361,1777the atoms involved in each of the contacts you wish to calculateREFERENCE207=0.928A reference value for a given contact, by default is 0WEIGHT207=1A weight value for a given contact, by default is 1SWITCH207={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS208=1361,3738the atoms involved in each of the contacts you wish to calculateREFERENCE208=0.956A reference value for a given contact, by default is 0WEIGHT208=1A weight value for a given contact, by default is 1SWITCH208={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS209=1377,1777the atoms involved in each of the contacts you wish to calculateREFERENCE209=0.950A reference value for a given contact, by default is 0WEIGHT209=1A weight value for a given contact, by default is 1SWITCH209={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS210=1377,1836the atoms involved in each of the contacts you wish to calculateREFERENCE210=0.885A reference value for a given contact, by default is 0WEIGHT210=1A weight value for a given contact, by default is 1SWITCH210={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS211=1377,1860the atoms involved in each of the contacts you wish to calculateREFERENCE211=0.991A reference value for a given contact, by default is 0WEIGHT211=1A weight value for a given contact, by default is 1SWITCH211={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS212=1377,1903the atoms involved in each of the contacts you wish to calculateREFERENCE212=0.868A reference value for a given contact, by default is 0WEIGHT212=1A weight value for a given contact, by default is 1SWITCH212={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS213=1377,1923the atoms involved in each of the contacts you wish to calculateREFERENCE213=0.848A reference value for a given contact, by default is 0WEIGHT213=1A weight value for a given contact, by default is 1SWITCH213={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS214=1431,573the atoms involved in each of the contacts you wish to calculateREFERENCE214=0.956A reference value for a given contact, by default is 0WEIGHT214=1A weight value for a given contact, by default is 1SWITCH214={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS215=1431,1475the atoms involved in each of the contacts you wish to calculateREFERENCE215=0.946A reference value for a given contact, by default is 0WEIGHT215=1A weight value for a given contact, by default is 1SWITCH215={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS216=1431,1495the atoms involved in each of the contacts you wish to calculateREFERENCE216=0.845A reference value for a given contact, by default is 0WEIGHT216=1A weight value for a given contact, by default is 1SWITCH216={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS217=1431,1647the atoms involved in each of the contacts you wish to calculateREFERENCE217=0.659A reference value for a given contact, by default is 0WEIGHT217=1A weight value for a given contact, by default is 1SWITCH217={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS218=1431,1777the atoms involved in each of the contacts you wish to calculateREFERENCE218=0.964A reference value for a given contact, by default is 0WEIGHT218=1A weight value for a given contact, by default is 1SWITCH218={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS219=1431,1860the atoms involved in each of the contacts you wish to calculateREFERENCE219=0.919A reference value for a given contact, by default is 0WEIGHT219=1A weight value for a given contact, by default is 1SWITCH219={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS220=1442,1495the atoms involved in each of the contacts you wish to calculateREFERENCE220=0.788A reference value for a given contact, by default is 0WEIGHT220=1A weight value for a given contact, by default is 1SWITCH220={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS221=1442,1514the atoms involved in each of the contacts you wish to calculateREFERENCE221=0.968A reference value for a given contact, by default is 0WEIGHT221=1A weight value for a given contact, by default is 1SWITCH221={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS222=1442,1860the atoms involved in each of the contacts you wish to calculateREFERENCE222=0.986A reference value for a given contact, by default is 0WEIGHT222=1A weight value for a given contact, by default is 1SWITCH222={RATIONAL R_0=1.149}The switching functions to use for each of the contacts in your mapATOMS223=1442,1923the atoms involved in each of the contacts you wish to calculateREFERENCE223=0.968A reference value for a given contact, by default is 0WEIGHT223=1A weight value for a given contact, by default is 1SWITCH223={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS224=1442,1981the atoms involved in each of the contacts you wish to calculateREFERENCE224=0.935A reference value for a given contact, by default is 0WEIGHT224=1A weight value for a given contact, by default is 1SWITCH224={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS225=1458,1514the atoms involved in each of the contacts you wish to calculateREFERENCE225=0.950A reference value for a given contact, by default is 0WEIGHT225=1A weight value for a given contact, by default is 1SWITCH225={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS226=1475,1548the atoms involved in each of the contacts you wish to calculateREFERENCE226=0.833A reference value for a given contact, by default is 0WEIGHT226=1A weight value for a given contact, by default is 1SWITCH226={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS227=1495,1574the atoms involved in each of the contacts you wish to calculateREFERENCE227=0.901A reference value for a given contact, by default is 0WEIGHT227=1A weight value for a given contact, by default is 1SWITCH227={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS228=1495,1860the atoms involved in each of the contacts you wish to calculateREFERENCE228=0.754A reference value for a given contact, by default is 0WEIGHT228=1A weight value for a given contact, by default is 1SWITCH228={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS229=1495,1981the atoms involved in each of the contacts you wish to calculateREFERENCE229=0.928A reference value for a given contact, by default is 0WEIGHT229=1A weight value for a given contact, by default is 1SWITCH229={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS230=1514,1981the atoms involved in each of the contacts you wish to calculateREFERENCE230=0.960A reference value for a given contact, by default is 0WEIGHT230=3A weight value for a given contact, by default is 1SWITCH230={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS231=1548,1574the atoms involved in each of the contacts you wish to calculateREFERENCE231=0.928A reference value for a given contact, by default is 0WEIGHT231=1A weight value for a given contact, by default is 1SWITCH231={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS232=1574,978the atoms involved in each of the contacts you wish to calculateREFERENCE232=0.973A reference value for a given contact, by default is 0WEIGHT232=1A weight value for a given contact, by default is 1SWITCH232={RATIONAL R_0=1.149}The switching functions to use for each of the contacts in your mapATOMS233=1574,1616the atoms involved in each of the contacts you wish to calculateREFERENCE233=0.937A reference value for a given contact, by default is 0WEIGHT233=1A weight value for a given contact, by default is 1SWITCH233={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS234=1590,1981the atoms involved in each of the contacts you wish to calculateREFERENCE234=0.929A reference value for a given contact, by default is 0WEIGHT234=1A weight value for a given contact, by default is 1SWITCH234={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS235=1616,1647the atoms involved in each of the contacts you wish to calculateREFERENCE235=0.970A reference value for a given contact, by default is 0WEIGHT235=1A weight value for a given contact, by default is 1SWITCH235={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS236=1628,1670the atoms involved in each of the contacts you wish to calculateREFERENCE236=0.956A reference value for a given contact, by default is 0WEIGHT236=1A weight value for a given contact, by default is 1SWITCH236={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS237=1628,2021the atoms involved in each of the contacts you wish to calculateREFERENCE237=0.935A reference value for a given contact, by default is 0WEIGHT237=1A weight value for a given contact, by default is 1SWITCH237={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS238=1628,2032the atoms involved in each of the contacts you wish to calculateREFERENCE238=0.973A reference value for a given contact, by default is 0WEIGHT238=1A weight value for a given contact, by default is 1SWITCH238={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS239=1628,5039the atoms involved in each of the contacts you wish to calculateREFERENCE239=0.851A reference value for a given contact, by default is 0WEIGHT239=1A weight value for a given contact, by default is 1SWITCH239={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS240=1647,1042the atoms involved in each of the contacts you wish to calculateREFERENCE240=0.943A reference value for a given contact, by default is 0WEIGHT240=1A weight value for a given contact, by default is 1SWITCH240={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS241=1647,1793the atoms involved in each of the contacts you wish to calculateREFERENCE241=0.986A reference value for a given contact, by default is 0WEIGHT241=1A weight value for a given contact, by default is 1SWITCH241={RATIONAL R_0=1.149}The switching functions to use for each of the contacts in your mapATOMS242=1647,1994the atoms involved in each of the contacts you wish to calculateREFERENCE242=0.991A reference value for a given contact, by default is 0WEIGHT242=1A weight value for a given contact, by default is 1SWITCH242={RATIONAL R_0=1.149}The switching functions to use for each of the contacts in your mapATOMS243=1670,2058the atoms involved in each of the contacts you wish to calculateREFERENCE243=0.923A reference value for a given contact, by default is 0WEIGHT243=1A weight value for a given contact, by default is 1SWITCH243={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS244=1670,4955the atoms involved in each of the contacts you wish to calculateREFERENCE244=0.986A reference value for a given contact, by default is 0WEIGHT244=1A weight value for a given contact, by default is 1SWITCH244={RATIONAL R_0=1.149}The switching functions to use for each of the contacts in your mapATOMS245=1670,5039the atoms involved in each of the contacts you wish to calculateREFERENCE245=0.560A reference value for a given contact, by default is 0WEIGHT245=1A weight value for a given contact, by default is 1SWITCH245={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS246=1681,1741the atoms involved in each of the contacts you wish to calculateREFERENCE246=0.941A reference value for a given contact, by default is 0WEIGHT246=1A weight value for a given contact, by default is 1SWITCH246={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS247=1681,1748the atoms involved in each of the contacts you wish to calculateREFERENCE247=0.981A reference value for a given contact, by default is 0WEIGHT247=1A weight value for a given contact, by default is 1SWITCH247={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS248=1681,1793the atoms involved in each of the contacts you wish to calculateREFERENCE248=0.965A reference value for a given contact, by default is 0WEIGHT248=1A weight value for a given contact, by default is 1SWITCH248={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS249=1681,2058the atoms involved in each of the contacts you wish to calculateREFERENCE249=0.957A reference value for a given contact, by default is 0WEIGHT249=1A weight value for a given contact, by default is 1SWITCH249={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS250=1681,2070the atoms involved in each of the contacts you wish to calculateREFERENCE250=0.953A reference value for a given contact, by default is 0WEIGHT250=1A weight value for a given contact, by default is 1SWITCH250={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS251=1681,2084the atoms involved in each of the contacts you wish to calculateREFERENCE251=0.822A reference value for a given contact, by default is 0WEIGHT251=1A weight value for a given contact, by default is 1SWITCH251={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS252=1693,1748the atoms involved in each of the contacts you wish to calculateREFERENCE252=0.884A reference value for a given contact, by default is 0WEIGHT252=1A weight value for a given contact, by default is 1SWITCH252={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS253=1693,2084the atoms involved in each of the contacts you wish to calculateREFERENCE253=0.934A reference value for a given contact, by default is 0WEIGHT253=1A weight value for a given contact, by default is 1SWITCH253={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS254=1693,2114the atoms involved in each of the contacts you wish to calculateREFERENCE254=0.975A reference value for a given contact, by default is 0WEIGHT254=1A weight value for a given contact, by default is 1SWITCH254={RATIONAL R_0=1.149}The switching functions to use for each of the contacts in your mapATOMS255=1693,4723the atoms involved in each of the contacts you wish to calculateREFERENCE255=0.793A reference value for a given contact, by default is 0WEIGHT255=1A weight value for a given contact, by default is 1SWITCH255={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS256=1693,4761the atoms involved in each of the contacts you wish to calculateREFERENCE256=0.590A reference value for a given contact, by default is 0WEIGHT256=1A weight value for a given contact, by default is 1SWITCH256={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS257=1693,4781the atoms involved in each of the contacts you wish to calculateREFERENCE257=0.956A reference value for a given contact, by default is 0WEIGHT257=1A weight value for a given contact, by default is 1SWITCH257={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS258=1710,2114the atoms involved in each of the contacts you wish to calculateREFERENCE258=0.803A reference value for a given contact, by default is 0WEIGHT258=1A weight value for a given contact, by default is 1SWITCH258={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS259=1727,641the atoms involved in each of the contacts you wish to calculateREFERENCE259=0.527A reference value for a given contact, by default is 0WEIGHT259=1A weight value for a given contact, by default is 1SWITCH259={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS260=1727,1763the atoms involved in each of the contacts you wish to calculateREFERENCE260=0.723A reference value for a given contact, by default is 0WEIGHT260=1A weight value for a given contact, by default is 1SWITCH260={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS261=1727,3757the atoms involved in each of the contacts you wish to calculateREFERENCE261=0.997A reference value for a given contact, by default is 0WEIGHT261=1A weight value for a given contact, by default is 1SWITCH261={RATIONAL R_0=1.149}The switching functions to use for each of the contacts in your mapATOMS262=1741,1777the atoms involved in each of the contacts you wish to calculateREFERENCE262=0.962A reference value for a given contact, by default is 0WEIGHT262=1A weight value for a given contact, by default is 1SWITCH262={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS263=1741,1793the atoms involved in each of the contacts you wish to calculateREFERENCE263=0.973A reference value for a given contact, by default is 0WEIGHT263=1A weight value for a given contact, by default is 1SWITCH263={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS264=1748,1793the atoms involved in each of the contacts you wish to calculateREFERENCE264=0.992A reference value for a given contact, by default is 0WEIGHT264=1A weight value for a given contact, by default is 1SWITCH264={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS265=1748,1817the atoms involved in each of the contacts you wish to calculateREFERENCE265=0.804A reference value for a given contact, by default is 0WEIGHT265=1A weight value for a given contact, by default is 1SWITCH265={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS266=1748,2070the atoms involved in each of the contacts you wish to calculateREFERENCE266=0.992A reference value for a given contact, by default is 0WEIGHT266=1A weight value for a given contact, by default is 1SWITCH266={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS267=1748,2114the atoms involved in each of the contacts you wish to calculateREFERENCE267=0.976A reference value for a given contact, by default is 0WEIGHT267=1A weight value for a given contact, by default is 1SWITCH267={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS268=1793,2044the atoms involved in each of the contacts you wish to calculateREFERENCE268=0.949A reference value for a given contact, by default is 0WEIGHT268=1A weight value for a given contact, by default is 1SWITCH268={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS269=1793,2058the atoms involved in each of the contacts you wish to calculateREFERENCE269=0.980A reference value for a given contact, by default is 0WEIGHT269=1A weight value for a given contact, by default is 1SWITCH269={RATIONAL R_0=1.149}The switching functions to use for each of the contacts in your mapATOMS270=1793,2070the atoms involved in each of the contacts you wish to calculateREFERENCE270=0.990A reference value for a given contact, by default is 0WEIGHT270=1A weight value for a given contact, by default is 1SWITCH270={RATIONAL R_0=1.149}The switching functions to use for each of the contacts in your mapATOMS271=1817,2070the atoms involved in each of the contacts you wish to calculateREFERENCE271=0.998A reference value for a given contact, by default is 0WEIGHT271=1A weight value for a given contact, by default is 1SWITCH271={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS272=1817,2114the atoms involved in each of the contacts you wish to calculateREFERENCE272=0.951A reference value for a given contact, by default is 0WEIGHT272=1A weight value for a given contact, by default is 1SWITCH272={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS273=1817,2145the atoms involved in each of the contacts you wish to calculateREFERENCE273=0.916A reference value for a given contact, by default is 0WEIGHT273=1A weight value for a given contact, by default is 1SWITCH273={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS274=1817,4185the atoms involved in each of the contacts you wish to calculateREFERENCE274=0.925A reference value for a given contact, by default is 0WEIGHT274=1A weight value for a given contact, by default is 1SWITCH274={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS275=1817,4455the atoms involved in each of the contacts you wish to calculateREFERENCE275=0.912A reference value for a given contact, by default is 0WEIGHT275=1A weight value for a given contact, by default is 1SWITCH275={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS276=1836,1884the atoms involved in each of the contacts you wish to calculateREFERENCE276=0.583A reference value for a given contact, by default is 0WEIGHT276=1A weight value for a given contact, by default is 1SWITCH276={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS277=1836,1903the atoms involved in each of the contacts you wish to calculateREFERENCE277=0.499A reference value for a given contact, by default is 0WEIGHT277=1A weight value for a given contact, by default is 1SWITCH277={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS278=1860,1647the atoms involved in each of the contacts you wish to calculateREFERENCE278=0.211A reference value for a given contact, by default is 0WEIGHT278=1A weight value for a given contact, by default is 1SWITCH278={RATIONAL R_0=0.516}The switching functions to use for each of the contacts in your mapATOMS279=1860,1923the atoms involved in each of the contacts you wish to calculateREFERENCE279=0.990A reference value for a given contact, by default is 0WEIGHT279=1A weight value for a given contact, by default is 1SWITCH279={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS280=1860,1994the atoms involved in each of the contacts you wish to calculateREFERENCE280=0.826A reference value for a given contact, by default is 0WEIGHT280=1A weight value for a given contact, by default is 1SWITCH280={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS281=1869,1941the atoms involved in each of the contacts you wish to calculateREFERENCE281=0.522A reference value for a given contact, by default is 0WEIGHT281=1A weight value for a given contact, by default is 1SWITCH281={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS282=1869,1994the atoms involved in each of the contacts you wish to calculateREFERENCE282=0.990A reference value for a given contact, by default is 0WEIGHT282=1A weight value for a given contact, by default is 1SWITCH282={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS283=1869,2044the atoms involved in each of the contacts you wish to calculateREFERENCE283=0.806A reference value for a given contact, by default is 0WEIGHT283=1A weight value for a given contact, by default is 1SWITCH283={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS284=1869,4123the atoms involved in each of the contacts you wish to calculateREFERENCE284=0.713A reference value for a given contact, by default is 0WEIGHT284=1A weight value for a given contact, by default is 1SWITCH284={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS285=1884,3996the atoms involved in each of the contacts you wish to calculateREFERENCE285=0.980A reference value for a given contact, by default is 0WEIGHT285=1A weight value for a given contact, by default is 1SWITCH285={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS286=1884,4044the atoms involved in each of the contacts you wish to calculateREFERENCE286=0.962A reference value for a given contact, by default is 0WEIGHT286=1A weight value for a given contact, by default is 1SWITCH286={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS287=1884,4085the atoms involved in each of the contacts you wish to calculateREFERENCE287=0.981A reference value for a given contact, by default is 0WEIGHT287=1A weight value for a given contact, by default is 1SWITCH287={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS288=1903,3937the atoms involved in each of the contacts you wish to calculateREFERENCE288=0.973A reference value for a given contact, by default is 0WEIGHT288=1A weight value for a given contact, by default is 1SWITCH288={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS289=1903,3996the atoms involved in each of the contacts you wish to calculateREFERENCE289=0.611A reference value for a given contact, by default is 0WEIGHT289=1A weight value for a given contact, by default is 1SWITCH289={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS290=1903,4044the atoms involved in each of the contacts you wish to calculateREFERENCE290=0.879A reference value for a given contact, by default is 0WEIGHT290=1A weight value for a given contact, by default is 1SWITCH290={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS291=1941,1994the atoms involved in each of the contacts you wish to calculateREFERENCE291=0.754A reference value for a given contact, by default is 0WEIGHT291=1A weight value for a given contact, by default is 1SWITCH291={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS292=1941,4044the atoms involved in each of the contacts you wish to calculateREFERENCE292=0.950A reference value for a given contact, by default is 0WEIGHT292=1A weight value for a given contact, by default is 1SWITCH292={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS293=1941,4123the atoms involved in each of the contacts you wish to calculateREFERENCE293=0.865A reference value for a given contact, by default is 0WEIGHT293=1A weight value for a given contact, by default is 1SWITCH293={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS294=1994,2032the atoms involved in each of the contacts you wish to calculateREFERENCE294=0.890A reference value for a given contact, by default is 0WEIGHT294=1A weight value for a given contact, by default is 1SWITCH294={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS295=1994,2044the atoms involved in each of the contacts you wish to calculateREFERENCE295=0.972A reference value for a given contact, by default is 0WEIGHT295=1A weight value for a given contact, by default is 1SWITCH295={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS296=1994,4123the atoms involved in each of the contacts you wish to calculateREFERENCE296=0.958A reference value for a given contact, by default is 0WEIGHT296=1A weight value for a given contact, by default is 1SWITCH296={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS297=2021,5088the atoms involved in each of the contacts you wish to calculateREFERENCE297=0.946A reference value for a given contact, by default is 0WEIGHT297=1A weight value for a given contact, by default is 1SWITCH297={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS298=2032,4123the atoms involved in each of the contacts you wish to calculateREFERENCE298=0.798A reference value for a given contact, by default is 0WEIGHT298=1A weight value for a given contact, by default is 1SWITCH298={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS299=2032,4136the atoms involved in each of the contacts you wish to calculateREFERENCE299=0.953A reference value for a given contact, by default is 0WEIGHT299=1A weight value for a given contact, by default is 1SWITCH299={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS300=2032,5020the atoms involved in each of the contacts you wish to calculateREFERENCE300=0.777A reference value for a given contact, by default is 0WEIGHT300=1A weight value for a given contact, by default is 1SWITCH300={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS301=2032,5088the atoms involved in each of the contacts you wish to calculateREFERENCE301=0.969A reference value for a given contact, by default is 0WEIGHT301=1A weight value for a given contact, by default is 1SWITCH301={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS302=2044,4123the atoms involved in each of the contacts you wish to calculateREFERENCE302=0.924A reference value for a given contact, by default is 0WEIGHT302=1A weight value for a given contact, by default is 1SWITCH302={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS303=2044,4148the atoms involved in each of the contacts you wish to calculateREFERENCE303=0.869A reference value for a given contact, by default is 0WEIGHT303=1A weight value for a given contact, by default is 1SWITCH303={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS304=2058,4163the atoms involved in each of the contacts you wish to calculateREFERENCE304=0.995A reference value for a given contact, by default is 0WEIGHT304=1A weight value for a given contact, by default is 1SWITCH304={RATIONAL R_0=1.149}The switching functions to use for each of the contacts in your mapATOMS305=2058,5020the atoms involved in each of the contacts you wish to calculateREFERENCE305=0.916A reference value for a given contact, by default is 0WEIGHT305=1A weight value for a given contact, by default is 1SWITCH305={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS306=2070,2114the atoms involved in each of the contacts you wish to calculateREFERENCE306=0.832A reference value for a given contact, by default is 0WEIGHT306=1A weight value for a given contact, by default is 1SWITCH306={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS307=2070,4185the atoms involved in each of the contacts you wish to calculateREFERENCE307=0.966A reference value for a given contact, by default is 0WEIGHT307=1A weight value for a given contact, by default is 1SWITCH307={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS308=2084,4196the atoms involved in each of the contacts you wish to calculateREFERENCE308=0.988A reference value for a given contact, by default is 0WEIGHT308=1A weight value for a given contact, by default is 1SWITCH308={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS309=2084,4761the atoms involved in each of the contacts you wish to calculateREFERENCE309=0.965A reference value for a given contact, by default is 0WEIGHT309=1A weight value for a given contact, by default is 1SWITCH309={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS310=2084,4781the atoms involved in each of the contacts you wish to calculateREFERENCE310=0.956A reference value for a given contact, by default is 0WEIGHT310=1A weight value for a given contact, by default is 1SWITCH310={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS311=2084,4886the atoms involved in each of the contacts you wish to calculateREFERENCE311=0.983A reference value for a given contact, by default is 0WEIGHT311=1A weight value for a given contact, by default is 1SWITCH311={RATIONAL R_0=1.149}The switching functions to use for each of the contacts in your mapATOMS312=2084,4955the atoms involved in each of the contacts you wish to calculateREFERENCE312=0.970A reference value for a given contact, by default is 0WEIGHT312=1A weight value for a given contact, by default is 1SWITCH312={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS313=2103,4212the atoms involved in each of the contacts you wish to calculateREFERENCE313=0.591A reference value for a given contact, by default is 0WEIGHT313=1A weight value for a given contact, by default is 1SWITCH313={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS314=2103,4224the atoms involved in each of the contacts you wish to calculateREFERENCE314=0.985A reference value for a given contact, by default is 0WEIGHT314=1A weight value for a given contact, by default is 1SWITCH314={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS315=2103,4276the atoms involved in each of the contacts you wish to calculateREFERENCE315=0.871A reference value for a given contact, by default is 0WEIGHT315=1A weight value for a given contact, by default is 1SWITCH315={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS316=2103,4324the atoms involved in each of the contacts you wish to calculateREFERENCE316=0.969A reference value for a given contact, by default is 0WEIGHT316=1A weight value for a given contact, by default is 1SWITCH316={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS317=2103,4723the atoms involved in each of the contacts you wish to calculateREFERENCE317=0.977A reference value for a given contact, by default is 0WEIGHT317=1A weight value for a given contact, by default is 1SWITCH317={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS318=2103,4761the atoms involved in each of the contacts you wish to calculateREFERENCE318=0.892A reference value for a given contact, by default is 0WEIGHT318=1A weight value for a given contact, by default is 1SWITCH318={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS319=2114,4185the atoms involved in each of the contacts you wish to calculateREFERENCE319=0.744A reference value for a given contact, by default is 0WEIGHT319=1A weight value for a given contact, by default is 1SWITCH319={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS320=2114,4324the atoms involved in each of the contacts you wish to calculateREFERENCE320=0.771A reference value for a given contact, by default is 0WEIGHT320=1A weight value for a given contact, by default is 1SWITCH320={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS321=2128,2168the atoms involved in each of the contacts you wish to calculateREFERENCE321=0.971A reference value for a given contact, by default is 0WEIGHT321=1A weight value for a given contact, by default is 1SWITCH321={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS322=2128,4185the atoms involved in each of the contacts you wish to calculateREFERENCE322=0.902A reference value for a given contact, by default is 0WEIGHT322=1A weight value for a given contact, by default is 1SWITCH322={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS323=2128,4324the atoms involved in each of the contacts you wish to calculateREFERENCE323=0.922A reference value for a given contact, by default is 0WEIGHT323=1A weight value for a given contact, by default is 1SWITCH323={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS324=2128,4393the atoms involved in each of the contacts you wish to calculateREFERENCE324=0.980A reference value for a given contact, by default is 0WEIGHT324=1A weight value for a given contact, by default is 1SWITCH324={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS325=2128,4455the atoms involved in each of the contacts you wish to calculateREFERENCE325=0.843A reference value for a given contact, by default is 0WEIGHT325=1A weight value for a given contact, by default is 1SWITCH325={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS326=2145,2181the atoms involved in each of the contacts you wish to calculateREFERENCE326=0.951A reference value for a given contact, by default is 0WEIGHT326=1A weight value for a given contact, by default is 1SWITCH326={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS327=2145,4085the atoms involved in each of the contacts you wish to calculateREFERENCE327=0.740A reference value for a given contact, by default is 0WEIGHT327=1A weight value for a given contact, by default is 1SWITCH327={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS328=2145,4455the atoms involved in each of the contacts you wish to calculateREFERENCE328=0.883A reference value for a given contact, by default is 0WEIGHT328=1A weight value for a given contact, by default is 1SWITCH328={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS329=2145,4523the atoms involved in each of the contacts you wish to calculateREFERENCE329=0.903A reference value for a given contact, by default is 0WEIGHT329=1A weight value for a given contact, by default is 1SWITCH329={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS330=2168,4393the atoms involved in each of the contacts you wish to calculateREFERENCE330=0.596A reference value for a given contact, by default is 0WEIGHT330=1A weight value for a given contact, by default is 1SWITCH330={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS331=2181,4010the atoms involved in each of the contacts you wish to calculateREFERENCE331=0.887A reference value for a given contact, by default is 0WEIGHT331=1A weight value for a given contact, by default is 1SWITCH331={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS332=2181,4501the atoms involved in each of the contacts you wish to calculateREFERENCE332=0.967A reference value for a given contact, by default is 0WEIGHT332=1A weight value for a given contact, by default is 1SWITCH332={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS333=2193,2219the atoms involved in each of the contacts you wish to calculateREFERENCE333=0.509A reference value for a given contact, by default is 0WEIGHT333=1A weight value for a given contact, by default is 1SWITCH333={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS334=2193,3951the atoms involved in each of the contacts you wish to calculateREFERENCE334=0.670A reference value for a given contact, by default is 0WEIGHT334=1A weight value for a given contact, by default is 1SWITCH334={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS335=2193,3963the atoms involved in each of the contacts you wish to calculateREFERENCE335=0.835A reference value for a given contact, by default is 0WEIGHT335=1A weight value for a given contact, by default is 1SWITCH335={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS336=2193,4010the atoms involved in each of the contacts you wish to calculateREFERENCE336=0.979A reference value for a given contact, by default is 0WEIGHT336=1A weight value for a given contact, by default is 1SWITCH336={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS337=2208,2236the atoms involved in each of the contacts you wish to calculateREFERENCE337=0.979A reference value for a given contact, by default is 0WEIGHT337=1A weight value for a given contact, by default is 1SWITCH337={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS338=2208,2253the atoms involved in each of the contacts you wish to calculateREFERENCE338=0.970A reference value for a given contact, by default is 0WEIGHT338=1A weight value for a given contact, by default is 1SWITCH338={RATIONAL R_0=1.149}The switching functions to use for each of the contacts in your mapATOMS339=2219,3963the atoms involved in each of the contacts you wish to calculateREFERENCE339=0.906A reference value for a given contact, by default is 0WEIGHT339=1A weight value for a given contact, by default is 1SWITCH339={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS340=2219,4010the atoms involved in each of the contacts you wish to calculateREFERENCE340=0.883A reference value for a given contact, by default is 0WEIGHT340=1A weight value for a given contact, by default is 1SWITCH340={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS341=2253,2314the atoms involved in each of the contacts you wish to calculateREFERENCE341=0.939A reference value for a given contact, by default is 0WEIGHT341=1A weight value for a given contact, by default is 1SWITCH341={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS342=2253,2323the atoms involved in each of the contacts you wish to calculateREFERENCE342=0.978A reference value for a given contact, by default is 0WEIGHT342=1A weight value for a given contact, by default is 1SWITCH342={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS343=2264,2292the atoms involved in each of the contacts you wish to calculateREFERENCE343=0.817A reference value for a given contact, by default is 0WEIGHT343=1A weight value for a given contact, by default is 1SWITCH343={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS344=2264,2314the atoms involved in each of the contacts you wish to calculateREFERENCE344=0.945A reference value for a given contact, by default is 0WEIGHT344=1A weight value for a given contact, by default is 1SWITCH344={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS345=2264,3836the atoms involved in each of the contacts you wish to calculateREFERENCE345=0.981A reference value for a given contact, by default is 0WEIGHT345=1A weight value for a given contact, by default is 1SWITCH345={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS346=2264,3891the atoms involved in each of the contacts you wish to calculateREFERENCE346=0.982A reference value for a given contact, by default is 0WEIGHT346=1A weight value for a given contact, by default is 1SWITCH346={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS347=2275,2323the atoms involved in each of the contacts you wish to calculateREFERENCE347=0.518A reference value for a given contact, by default is 0WEIGHT347=1A weight value for a given contact, by default is 1SWITCH347={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS348=2275,3819the atoms involved in each of the contacts you wish to calculateREFERENCE348=0.879A reference value for a given contact, by default is 0WEIGHT348=1A weight value for a given contact, by default is 1SWITCH348={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS349=2275,3836the atoms involved in each of the contacts you wish to calculateREFERENCE349=0.815A reference value for a given contact, by default is 0WEIGHT349=1A weight value for a given contact, by default is 1SWITCH349={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS350=2275,3891the atoms involved in each of the contacts you wish to calculateREFERENCE350=0.990A reference value for a given contact, by default is 0WEIGHT350=1A weight value for a given contact, by default is 1SWITCH350={RATIONAL R_0=1.149}The switching functions to use for each of the contacts in your mapATOMS351=2292,2340the atoms involved in each of the contacts you wish to calculateREFERENCE351=0.891A reference value for a given contact, by default is 0WEIGHT351=1A weight value for a given contact, by default is 1SWITCH351={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS352=2292,2502the atoms involved in each of the contacts you wish to calculateREFERENCE352=0.972A reference value for a given contact, by default is 0WEIGHT352=1A weight value for a given contact, by default is 1SWITCH352={RATIONAL R_0=1.149}The switching functions to use for each of the contacts in your mapATOMS353=2292,2565the atoms involved in each of the contacts you wish to calculateREFERENCE353=0.979A reference value for a given contact, by default is 0WEIGHT353=1A weight value for a given contact, by default is 1SWITCH353={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS354=2292,3819the atoms involved in each of the contacts you wish to calculateREFERENCE354=0.994A reference value for a given contact, by default is 0WEIGHT354=1A weight value for a given contact, by default is 1SWITCH354={RATIONAL R_0=1.149}The switching functions to use for each of the contacts in your mapATOMS355=2292,3836the atoms involved in each of the contacts you wish to calculateREFERENCE355=0.942A reference value for a given contact, by default is 0WEIGHT355=1A weight value for a given contact, by default is 1SWITCH355={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS356=2340,2432the atoms involved in each of the contacts you wish to calculateREFERENCE356=0.977A reference value for a given contact, by default is 0WEIGHT356=1A weight value for a given contact, by default is 1SWITCH356={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS357=2340,2488the atoms involved in each of the contacts you wish to calculateREFERENCE357=0.888A reference value for a given contact, by default is 0WEIGHT357=1A weight value for a given contact, by default is 1SWITCH357={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS358=2340,2502the atoms involved in each of the contacts you wish to calculateREFERENCE358=0.820A reference value for a given contact, by default is 0WEIGHT358=1A weight value for a given contact, by default is 1SWITCH358={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS359=2340,3819the atoms involved in each of the contacts you wish to calculateREFERENCE359=0.920A reference value for a given contact, by default is 0WEIGHT359=1A weight value for a given contact, by default is 1SWITCH359={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS360=2388,2413the atoms involved in each of the contacts you wish to calculateREFERENCE360=0.979A reference value for a given contact, by default is 0WEIGHT360=1A weight value for a given contact, by default is 1SWITCH360={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS361=2388,2432the atoms involved in each of the contacts you wish to calculateREFERENCE361=0.931A reference value for a given contact, by default is 0WEIGHT361=1A weight value for a given contact, by default is 1SWITCH361={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS362=2399,2452the atoms involved in each of the contacts you wish to calculateREFERENCE362=0.926A reference value for a given contact, by default is 0WEIGHT362=1A weight value for a given contact, by default is 1SWITCH362={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS363=2413,4305the atoms involved in each of the contacts you wish to calculateREFERENCE363=0.793A reference value for a given contact, by default is 0WEIGHT363=1A weight value for a given contact, by default is 1SWITCH363={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS364=2432,2488the atoms involved in each of the contacts you wish to calculateREFERENCE364=0.864A reference value for a given contact, by default is 0WEIGHT364=1A weight value for a given contact, by default is 1SWITCH364={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS365=2452,2502the atoms involved in each of the contacts you wish to calculateREFERENCE365=0.752A reference value for a given contact, by default is 0WEIGHT365=1A weight value for a given contact, by default is 1SWITCH365={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS366=2452,3078the atoms involved in each of the contacts you wish to calculateREFERENCE366=0.801A reference value for a given contact, by default is 0WEIGHT366=3A weight value for a given contact, by default is 1SWITCH366={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS367=2464,3038the atoms involved in each of the contacts you wish to calculateREFERENCE367=0.993A reference value for a given contact, by default is 0WEIGHT367=1A weight value for a given contact, by default is 1SWITCH367={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS368=2464,3088the atoms involved in each of the contacts you wish to calculateREFERENCE368=0.898A reference value for a given contact, by default is 0WEIGHT368=1A weight value for a given contact, by default is 1SWITCH368={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS369=2488,3757the atoms involved in each of the contacts you wish to calculateREFERENCE369=0.933A reference value for a given contact, by default is 0WEIGHT369=1A weight value for a given contact, by default is 1SWITCH369={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS370=2488,3819the atoms involved in each of the contacts you wish to calculateREFERENCE370=0.956A reference value for a given contact, by default is 0WEIGHT370=1A weight value for a given contact, by default is 1SWITCH370={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS371=2521,2612the atoms involved in each of the contacts you wish to calculateREFERENCE371=0.857A reference value for a given contact, by default is 0WEIGHT371=1A weight value for a given contact, by default is 1SWITCH371={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS372=2521,2626the atoms involved in each of the contacts you wish to calculateREFERENCE372=0.973A reference value for a given contact, by default is 0WEIGHT372=1A weight value for a given contact, by default is 1SWITCH372={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS373=2521,3088the atoms involved in each of the contacts you wish to calculateREFERENCE373=0.983A reference value for a given contact, by default is 0WEIGHT373=1A weight value for a given contact, by default is 1SWITCH373={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS374=2521,3119the atoms involved in each of the contacts you wish to calculateREFERENCE374=0.816A reference value for a given contact, by default is 0WEIGHT374=1A weight value for a given contact, by default is 1SWITCH374={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS375=2521,3131the atoms involved in each of the contacts you wish to calculateREFERENCE375=0.968A reference value for a given contact, by default is 0WEIGHT375=1A weight value for a given contact, by default is 1SWITCH375={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS376=2542,2626the atoms involved in each of the contacts you wish to calculateREFERENCE376=0.768A reference value for a given contact, by default is 0WEIGHT376=1A weight value for a given contact, by default is 1SWITCH376={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS377=2542,3700the atoms involved in each of the contacts you wish to calculateREFERENCE377=0.993A reference value for a given contact, by default is 0WEIGHT377=1A weight value for a given contact, by default is 1SWITCH377={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS378=2542,3757the atoms involved in each of the contacts you wish to calculateREFERENCE378=0.868A reference value for a given contact, by default is 0WEIGHT378=1A weight value for a given contact, by default is 1SWITCH378={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS379=2565,3757the atoms involved in each of the contacts you wish to calculateREFERENCE379=0.954A reference value for a given contact, by default is 0WEIGHT379=1A weight value for a given contact, by default is 1SWITCH379={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS380=2565,3819the atoms involved in each of the contacts you wish to calculateREFERENCE380=0.966A reference value for a given contact, by default is 0WEIGHT380=1A weight value for a given contact, by default is 1SWITCH380={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS381=2582,2612the atoms involved in each of the contacts you wish to calculateREFERENCE381=0.973A reference value for a given contact, by default is 0WEIGHT381=1A weight value for a given contact, by default is 1SWITCH381={RATIONAL R_0=1.149}The switching functions to use for each of the contacts in your mapATOMS382=2603,2626the atoms involved in each of the contacts you wish to calculateREFERENCE382=0.832A reference value for a given contact, by default is 0WEIGHT382=1A weight value for a given contact, by default is 1SWITCH382={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS383=2603,2644the atoms involved in each of the contacts you wish to calculateREFERENCE383=0.986A reference value for a given contact, by default is 0WEIGHT383=1A weight value for a given contact, by default is 1SWITCH383={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS384=2603,2651the atoms involved in each of the contacts you wish to calculateREFERENCE384=0.505A reference value for a given contact, by default is 0WEIGHT384=1A weight value for a given contact, by default is 1SWITCH384={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS385=2626,2651the atoms involved in each of the contacts you wish to calculateREFERENCE385=0.948A reference value for a given contact, by default is 0WEIGHT385=1A weight value for a given contact, by default is 1SWITCH385={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS386=2626,2681the atoms involved in each of the contacts you wish to calculateREFERENCE386=0.932A reference value for a given contact, by default is 0WEIGHT386=1A weight value for a given contact, by default is 1SWITCH386={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS387=2626,3700the atoms involved in each of the contacts you wish to calculateREFERENCE387=0.906A reference value for a given contact, by default is 0WEIGHT387=1A weight value for a given contact, by default is 1SWITCH387={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS388=2644,3663the atoms involved in each of the contacts you wish to calculateREFERENCE388=0.973A reference value for a given contact, by default is 0WEIGHT388=3A weight value for a given contact, by default is 1SWITCH388={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS389=2644,3700the atoms involved in each of the contacts you wish to calculateREFERENCE389=0.931A reference value for a given contact, by default is 0WEIGHT389=1A weight value for a given contact, by default is 1SWITCH389={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS390=2644,3786the atoms involved in each of the contacts you wish to calculateREFERENCE390=0.953A reference value for a given contact, by default is 0WEIGHT390=3A weight value for a given contact, by default is 1SWITCH390={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS391=2669,3119the atoms involved in each of the contacts you wish to calculateREFERENCE391=0.905A reference value for a given contact, by default is 0WEIGHT391=1A weight value for a given contact, by default is 1SWITCH391={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS392=2669,3150the atoms involved in each of the contacts you wish to calculateREFERENCE392=0.855A reference value for a given contact, by default is 0WEIGHT392=1A weight value for a given contact, by default is 1SWITCH392={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS393=2681,2797the atoms involved in each of the contacts you wish to calculateREFERENCE393=0.864A reference value for a given contact, by default is 0WEIGHT393=1A weight value for a given contact, by default is 1SWITCH393={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS394=2681,3131the atoms involved in each of the contacts you wish to calculateREFERENCE394=0.926A reference value for a given contact, by default is 0WEIGHT394=1A weight value for a given contact, by default is 1SWITCH394={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS395=2681,3635the atoms involved in each of the contacts you wish to calculateREFERENCE395=0.971A reference value for a given contact, by default is 0WEIGHT395=1A weight value for a given contact, by default is 1SWITCH395={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS396=2681,3700the atoms involved in each of the contacts you wish to calculateREFERENCE396=0.917A reference value for a given contact, by default is 0WEIGHT396=1A weight value for a given contact, by default is 1SWITCH396={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS397=2703,2651the atoms involved in each of the contacts you wish to calculateREFERENCE397=0.825A reference value for a given contact, by default is 0WEIGHT397=1A weight value for a given contact, by default is 1SWITCH397={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS398=2703,3623the atoms involved in each of the contacts you wish to calculateREFERENCE398=0.988A reference value for a given contact, by default is 0WEIGHT398=1A weight value for a given contact, by default is 1SWITCH398={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS399=2703,3635the atoms involved in each of the contacts you wish to calculateREFERENCE399=0.960A reference value for a given contact, by default is 0WEIGHT399=1A weight value for a given contact, by default is 1SWITCH399={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS400=2732,2762the atoms involved in each of the contacts you wish to calculateREFERENCE400=0.983A reference value for a given contact, by default is 0WEIGHT400=1A weight value for a given contact, by default is 1SWITCH400={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS401=2746,2797the atoms involved in each of the contacts you wish to calculateREFERENCE401=0.959A reference value for a given contact, by default is 0WEIGHT401=1A weight value for a given contact, by default is 1SWITCH401={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS402=2746,2814the atoms involved in each of the contacts you wish to calculateREFERENCE402=0.946A reference value for a given contact, by default is 0WEIGHT402=1A weight value for a given contact, by default is 1SWITCH402={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS403=2746,3500the atoms involved in each of the contacts you wish to calculateREFERENCE403=0.942A reference value for a given contact, by default is 0WEIGHT403=1A weight value for a given contact, by default is 1SWITCH403={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS404=2746,3553the atoms involved in each of the contacts you wish to calculateREFERENCE404=0.978A reference value for a given contact, by default is 0WEIGHT404=1A weight value for a given contact, by default is 1SWITCH404={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS405=2762,2814the atoms involved in each of the contacts you wish to calculateREFERENCE405=0.777A reference value for a given contact, by default is 0WEIGHT405=1A weight value for a given contact, by default is 1SWITCH405={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS406=2762,2843the atoms involved in each of the contacts you wish to calculateREFERENCE406=0.966A reference value for a given contact, by default is 0WEIGHT406=1A weight value for a given contact, by default is 1SWITCH406={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS407=2762,3500the atoms involved in each of the contacts you wish to calculateREFERENCE407=0.839A reference value for a given contact, by default is 0WEIGHT407=1A weight value for a given contact, by default is 1SWITCH407={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS408=2784,3150the atoms involved in each of the contacts you wish to calculateREFERENCE408=0.975A reference value for a given contact, by default is 0WEIGHT408=1A weight value for a given contact, by default is 1SWITCH408={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS409=2784,3197the atoms involved in each of the contacts you wish to calculateREFERENCE409=0.831A reference value for a given contact, by default is 0WEIGHT409=1A weight value for a given contact, by default is 1SWITCH409={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS410=2784,3228the atoms involved in each of the contacts you wish to calculateREFERENCE410=0.940A reference value for a given contact, by default is 0WEIGHT410=3A weight value for a given contact, by default is 1SWITCH410={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS411=2784,3252the atoms involved in each of the contacts you wish to calculateREFERENCE411=0.615A reference value for a given contact, by default is 0WEIGHT411=1A weight value for a given contact, by default is 1SWITCH411={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS412=2797,2853the atoms involved in each of the contacts you wish to calculateREFERENCE412=0.838A reference value for a given contact, by default is 0WEIGHT412=1A weight value for a given contact, by default is 1SWITCH412={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS413=2797,2867the atoms involved in each of the contacts you wish to calculateREFERENCE413=0.785A reference value for a given contact, by default is 0WEIGHT413=1A weight value for a given contact, by default is 1SWITCH413={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS414=2814,2886the atoms involved in each of the contacts you wish to calculateREFERENCE414=0.883A reference value for a given contact, by default is 0WEIGHT414=1A weight value for a given contact, by default is 1SWITCH414={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS415=2814,3429the atoms involved in each of the contacts you wish to calculateREFERENCE415=0.981A reference value for a given contact, by default is 0WEIGHT415=1A weight value for a given contact, by default is 1SWITCH415={RATIONAL R_0=1.149}The switching functions to use for each of the contacts in your mapATOMS416=2814,3482the atoms involved in each of the contacts you wish to calculateREFERENCE416=0.975A reference value for a given contact, by default is 0WEIGHT416=1A weight value for a given contact, by default is 1SWITCH416={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS417=2843,3243the atoms involved in each of the contacts you wish to calculateREFERENCE417=0.936A reference value for a given contact, by default is 0WEIGHT417=3A weight value for a given contact, by default is 1SWITCH417={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS418=2843,3252the atoms involved in each of the contacts you wish to calculateREFERENCE418=0.868A reference value for a given contact, by default is 0WEIGHT418=1A weight value for a given contact, by default is 1SWITCH418={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS419=2843,3280the atoms involved in each of the contacts you wish to calculateREFERENCE419=0.932A reference value for a given contact, by default is 0WEIGHT419=1A weight value for a given contact, by default is 1SWITCH419={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS420=2843,3429the atoms involved in each of the contacts you wish to calculateREFERENCE420=0.877A reference value for a given contact, by default is 0WEIGHT420=1A weight value for a given contact, by default is 1SWITCH420={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS421=2853,2914the atoms involved in each of the contacts you wish to calculateREFERENCE421=0.856A reference value for a given contact, by default is 0WEIGHT421=1A weight value for a given contact, by default is 1SWITCH421={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS422=2853,2986the atoms involved in each of the contacts you wish to calculateREFERENCE422=0.887A reference value for a given contact, by default is 0WEIGHT422=1A weight value for a given contact, by default is 1SWITCH422={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS423=2853,3005the atoms involved in each of the contacts you wish to calculateREFERENCE423=0.944A reference value for a given contact, by default is 0WEIGHT423=1A weight value for a given contact, by default is 1SWITCH423={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS424=2853,3252the atoms involved in each of the contacts you wish to calculateREFERENCE424=0.976A reference value for a given contact, by default is 0WEIGHT424=1A weight value for a given contact, by default is 1SWITCH424={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS425=2867,3005the atoms involved in each of the contacts you wish to calculateREFERENCE425=0.980A reference value for a given contact, by default is 0WEIGHT425=1A weight value for a given contact, by default is 1SWITCH425={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS426=2867,4745the atoms involved in each of the contacts you wish to calculateREFERENCE426=0.801A reference value for a given contact, by default is 0WEIGHT426=1A weight value for a given contact, by default is 1SWITCH426={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS427=2886,678the atoms involved in each of the contacts you wish to calculateREFERENCE427=0.950A reference value for a given contact, by default is 0WEIGHT427=1A weight value for a given contact, by default is 1SWITCH427={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS428=2886,3337the atoms involved in each of the contacts you wish to calculateREFERENCE428=0.900A reference value for a given contact, by default is 0WEIGHT428=1A weight value for a given contact, by default is 1SWITCH428={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS429=2886,3348the atoms involved in each of the contacts you wish to calculateREFERENCE429=0.957A reference value for a given contact, by default is 0WEIGHT429=1A weight value for a given contact, by default is 1SWITCH429={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS430=2886,3429the atoms involved in each of the contacts you wish to calculateREFERENCE430=0.973A reference value for a given contact, by default is 0WEIGHT430=1A weight value for a given contact, by default is 1SWITCH430={RATIONAL R_0=1.149}The switching functions to use for each of the contacts in your mapATOMS431=2886,4745the atoms involved in each of the contacts you wish to calculateREFERENCE431=0.923A reference value for a given contact, by default is 0WEIGHT431=1A weight value for a given contact, by default is 1SWITCH431={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS432=2886,4798the atoms involved in each of the contacts you wish to calculateREFERENCE432=0.995A reference value for a given contact, by default is 0WEIGHT432=1A weight value for a given contact, by default is 1SWITCH432={RATIONAL R_0=1.149}The switching functions to use for each of the contacts in your mapATOMS433=2914,2986the atoms involved in each of the contacts you wish to calculateREFERENCE433=0.984A reference value for a given contact, by default is 0WEIGHT433=1A weight value for a given contact, by default is 1SWITCH433={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS434=2914,3252the atoms involved in each of the contacts you wish to calculateREFERENCE434=0.681A reference value for a given contact, by default is 0WEIGHT434=1A weight value for a given contact, by default is 1SWITCH434={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS435=2914,3266the atoms involved in each of the contacts you wish to calculateREFERENCE435=0.979A reference value for a given contact, by default is 0WEIGHT435=1A weight value for a given contact, by default is 1SWITCH435={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS436=2925,2951the atoms involved in each of the contacts you wish to calculateREFERENCE436=0.939A reference value for a given contact, by default is 0WEIGHT436=1A weight value for a given contact, by default is 1SWITCH436={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS437=2925,2966the atoms involved in each of the contacts you wish to calculateREFERENCE437=0.914A reference value for a given contact, by default is 0WEIGHT437=1A weight value for a given contact, by default is 1SWITCH437={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS438=2925,3337the atoms involved in each of the contacts you wish to calculateREFERENCE438=0.894A reference value for a given contact, by default is 0WEIGHT438=1A weight value for a given contact, by default is 1SWITCH438={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS439=2925,4263the atoms involved in each of the contacts you wish to calculateREFERENCE439=0.671A reference value for a given contact, by default is 0WEIGHT439=1A weight value for a given contact, by default is 1SWITCH439={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS440=2937,2975the atoms involved in each of the contacts you wish to calculateREFERENCE440=0.759A reference value for a given contact, by default is 0WEIGHT440=1A weight value for a given contact, by default is 1SWITCH440={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS441=2986,3197the atoms involved in each of the contacts you wish to calculateREFERENCE441=0.962A reference value for a given contact, by default is 0WEIGHT441=1A weight value for a given contact, by default is 1SWITCH441={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS442=2986,3208the atoms involved in each of the contacts you wish to calculateREFERENCE442=0.702A reference value for a given contact, by default is 0WEIGHT442=1A weight value for a given contact, by default is 1SWITCH442={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS443=2986,3252the atoms involved in each of the contacts you wish to calculateREFERENCE443=0.955A reference value for a given contact, by default is 0WEIGHT443=1A weight value for a given contact, by default is 1SWITCH443={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS444=3005,3038the atoms involved in each of the contacts you wish to calculateREFERENCE444=0.960A reference value for a given contact, by default is 0WEIGHT444=1A weight value for a given contact, by default is 1SWITCH444={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS445=3005,3131the atoms involved in each of the contacts you wish to calculateREFERENCE445=0.940A reference value for a given contact, by default is 0WEIGHT445=1A weight value for a given contact, by default is 1SWITCH445={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS446=3005,3150the atoms involved in each of the contacts you wish to calculateREFERENCE446=0.942A reference value for a given contact, by default is 0WEIGHT446=1A weight value for a given contact, by default is 1SWITCH446={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS447=3005,3197the atoms involved in each of the contacts you wish to calculateREFERENCE447=0.896A reference value for a given contact, by default is 0WEIGHT447=1A weight value for a given contact, by default is 1SWITCH447={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS448=3021,3186the atoms involved in each of the contacts you wish to calculateREFERENCE448=0.960A reference value for a given contact, by default is 0WEIGHT448=1A weight value for a given contact, by default is 1SWITCH448={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS449=3038,3088the atoms involved in each of the contacts you wish to calculateREFERENCE449=0.904A reference value for a given contact, by default is 0WEIGHT449=1A weight value for a given contact, by default is 1SWITCH449={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS450=3038,3131the atoms involved in each of the contacts you wish to calculateREFERENCE450=0.958A reference value for a given contact, by default is 0WEIGHT450=1A weight value for a given contact, by default is 1SWITCH450={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS451=3088,3119the atoms involved in each of the contacts you wish to calculateREFERENCE451=0.851A reference value for a given contact, by default is 0WEIGHT451=1A weight value for a given contact, by default is 1SWITCH451={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS452=3088,3131the atoms involved in each of the contacts you wish to calculateREFERENCE452=0.981A reference value for a given contact, by default is 0WEIGHT452=1A weight value for a given contact, by default is 1SWITCH452={RATIONAL R_0=1.149}The switching functions to use for each of the contacts in your mapATOMS453=3102,3119the atoms involved in each of the contacts you wish to calculateREFERENCE453=0.988A reference value for a given contact, by default is 0WEIGHT453=1A weight value for a given contact, by default is 1SWITCH453={RATIONAL R_0=1.149}The switching functions to use for each of the contacts in your mapATOMS454=3112,3167the atoms involved in each of the contacts you wish to calculateREFERENCE454=0.962A reference value for a given contact, by default is 0WEIGHT454=1A weight value for a given contact, by default is 1SWITCH454={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS455=3119,3167the atoms involved in each of the contacts you wish to calculateREFERENCE455=0.290A reference value for a given contact, by default is 0WEIGHT455=1A weight value for a given contact, by default is 1SWITCH455={RATIONAL R_0=0.516}The switching functions to use for each of the contacts in your mapATOMS456=3150,2853the atoms involved in each of the contacts you wish to calculateREFERENCE456=0.911A reference value for a given contact, by default is 0WEIGHT456=1A weight value for a given contact, by default is 1SWITCH456={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS457=3150,3119the atoms involved in each of the contacts you wish to calculateREFERENCE457=0.804A reference value for a given contact, by default is 0WEIGHT457=1A weight value for a given contact, by default is 1SWITCH457={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS458=3150,3197the atoms involved in each of the contacts you wish to calculateREFERENCE458=0.973A reference value for a given contact, by default is 0WEIGHT458=1A weight value for a given contact, by default is 1SWITCH458={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS459=3167,3021the atoms involved in each of the contacts you wish to calculateREFERENCE459=0.963A reference value for a given contact, by default is 0WEIGHT459=1A weight value for a given contact, by default is 1SWITCH459={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS460=3197,3252the atoms involved in each of the contacts you wish to calculateREFERENCE460=0.879A reference value for a given contact, by default is 0WEIGHT460=1A weight value for a given contact, by default is 1SWITCH460={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS461=3208,3252the atoms involved in each of the contacts you wish to calculateREFERENCE461=0.870A reference value for a given contact, by default is 0WEIGHT461=1A weight value for a given contact, by default is 1SWITCH461={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS462=3280,3348the atoms involved in each of the contacts you wish to calculateREFERENCE462=0.983A reference value for a given contact, by default is 0WEIGHT462=1A weight value for a given contact, by default is 1SWITCH462={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS463=3280,3364the atoms involved in each of the contacts you wish to calculateREFERENCE463=0.942A reference value for a given contact, by default is 0WEIGHT463=1A weight value for a given contact, by default is 1SWITCH463={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS464=3280,3429the atoms involved in each of the contacts you wish to calculateREFERENCE464=0.983A reference value for a given contact, by default is 0WEIGHT464=1A weight value for a given contact, by default is 1SWITCH464={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS465=3296,3337the atoms involved in each of the contacts you wish to calculateREFERENCE465=0.972A reference value for a given contact, by default is 0WEIGHT465=1A weight value for a given contact, by default is 1SWITCH465={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS466=3296,3348the atoms involved in each of the contacts you wish to calculateREFERENCE466=0.939A reference value for a given contact, by default is 0WEIGHT466=1A weight value for a given contact, by default is 1SWITCH466={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS467=3337,4798the atoms involved in each of the contacts you wish to calculateREFERENCE467=0.980A reference value for a given contact, by default is 0WEIGHT467=1A weight value for a given contact, by default is 1SWITCH467={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS468=3337,4812the atoms involved in each of the contacts you wish to calculateREFERENCE468=0.975A reference value for a given contact, by default is 0WEIGHT468=1A weight value for a given contact, by default is 1SWITCH468={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS469=3348,3414the atoms involved in each of the contacts you wish to calculateREFERENCE469=0.937A reference value for a given contact, by default is 0WEIGHT469=1A weight value for a given contact, by default is 1SWITCH469={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS470=3348,3429the atoms involved in each of the contacts you wish to calculateREFERENCE470=0.991A reference value for a given contact, by default is 0WEIGHT470=1A weight value for a given contact, by default is 1SWITCH470={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS471=3348,4798the atoms involved in each of the contacts you wish to calculateREFERENCE471=0.969A reference value for a given contact, by default is 0WEIGHT471=1A weight value for a given contact, by default is 1SWITCH471={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS472=3364,3399the atoms involved in each of the contacts you wish to calculateREFERENCE472=0.621A reference value for a given contact, by default is 0WEIGHT472=1A weight value for a given contact, by default is 1SWITCH472={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS473=3364,3414the atoms involved in each of the contacts you wish to calculateREFERENCE473=0.965A reference value for a given contact, by default is 0WEIGHT473=1A weight value for a given contact, by default is 1SWITCH473={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS474=3384,3448the atoms involved in each of the contacts you wish to calculateREFERENCE474=0.962A reference value for a given contact, by default is 0WEIGHT474=1A weight value for a given contact, by default is 1SWITCH474={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS475=3429,2762the atoms involved in each of the contacts you wish to calculateREFERENCE475=0.544A reference value for a given contact, by default is 0WEIGHT475=1A weight value for a given contact, by default is 1SWITCH475={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS476=3448,3500the atoms involved in each of the contacts you wish to calculateREFERENCE476=0.751A reference value for a given contact, by default is 0WEIGHT476=1A weight value for a given contact, by default is 1SWITCH476={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS477=3462,3539the atoms involved in each of the contacts you wish to calculateREFERENCE477=0.890A reference value for a given contact, by default is 0WEIGHT477=1A weight value for a given contact, by default is 1SWITCH477={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS478=3500,3582the atoms involved in each of the contacts you wish to calculateREFERENCE478=0.958A reference value for a given contact, by default is 0WEIGHT478=1A weight value for a given contact, by default is 1SWITCH478={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS479=3553,3623the atoms involved in each of the contacts you wish to calculateREFERENCE479=0.945A reference value for a given contact, by default is 0WEIGHT479=1A weight value for a given contact, by default is 1SWITCH479={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS480=3553,3635the atoms involved in each of the contacts you wish to calculateREFERENCE480=0.824A reference value for a given contact, by default is 0WEIGHT480=1A weight value for a given contact, by default is 1SWITCH480={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS481=3553,3683the atoms involved in each of the contacts you wish to calculateREFERENCE481=0.512A reference value for a given contact, by default is 0WEIGHT481=1A weight value for a given contact, by default is 1SWITCH481={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS482=3623,3683the atoms involved in each of the contacts you wish to calculateREFERENCE482=0.912A reference value for a given contact, by default is 0WEIGHT482=1A weight value for a given contact, by default is 1SWITCH482={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS483=3635,3683the atoms involved in each of the contacts you wish to calculateREFERENCE483=0.987A reference value for a given contact, by default is 0WEIGHT483=1A weight value for a given contact, by default is 1SWITCH483={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS484=3635,3700the atoms involved in each of the contacts you wish to calculateREFERENCE484=0.814A reference value for a given contact, by default is 0WEIGHT484=1A weight value for a given contact, by default is 1SWITCH484={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS485=3663,2603the atoms involved in each of the contacts you wish to calculateREFERENCE485=0.773A reference value for a given contact, by default is 0WEIGHT485=1A weight value for a given contact, by default is 1SWITCH485={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS486=3674,3719the atoms involved in each of the contacts you wish to calculateREFERENCE486=0.990A reference value for a given contact, by default is 0WEIGHT486=1A weight value for a given contact, by default is 1SWITCH486={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS487=3700,3757the atoms involved in each of the contacts you wish to calculateREFERENCE487=0.901A reference value for a given contact, by default is 0WEIGHT487=1A weight value for a given contact, by default is 1SWITCH487={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS488=3700,3786the atoms involved in each of the contacts you wish to calculateREFERENCE488=0.977A reference value for a given contact, by default is 0WEIGHT488=1A weight value for a given contact, by default is 1SWITCH488={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS489=3719,3786the atoms involved in each of the contacts you wish to calculateREFERENCE489=0.973A reference value for a given contact, by default is 0WEIGHT489=1A weight value for a given contact, by default is 1SWITCH489={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS490=3738,1102the atoms involved in each of the contacts you wish to calculateREFERENCE490=0.910A reference value for a given contact, by default is 0WEIGHT490=1A weight value for a given contact, by default is 1SWITCH490={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS491=3757,3819the atoms involved in each of the contacts you wish to calculateREFERENCE491=0.750A reference value for a given contact, by default is 0WEIGHT491=1A weight value for a given contact, by default is 1SWITCH491={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS492=3802,3856the atoms involved in each of the contacts you wish to calculateREFERENCE492=0.975A reference value for a given contact, by default is 0WEIGHT492=1A weight value for a given contact, by default is 1SWITCH492={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS493=3802,3872the atoms involved in each of the contacts you wish to calculateREFERENCE493=0.986A reference value for a given contact, by default is 0WEIGHT493=1A weight value for a given contact, by default is 1SWITCH493={RATIONAL R_0=1.149}The switching functions to use for each of the contacts in your mapATOMS494=3872,1763the atoms involved in each of the contacts you wish to calculateREFERENCE494=0.946A reference value for a given contact, by default is 0WEIGHT494=1A weight value for a given contact, by default is 1SWITCH494={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS495=3891,3963the atoms involved in each of the contacts you wish to calculateREFERENCE495=0.958A reference value for a given contact, by default is 0WEIGHT495=1A weight value for a given contact, by default is 1SWITCH495={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS496=3937,1377the atoms involved in each of the contacts you wish to calculateREFERENCE496=0.791A reference value for a given contact, by default is 0WEIGHT496=1A weight value for a given contact, by default is 1SWITCH496={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS497=3937,1836the atoms involved in each of the contacts you wish to calculateREFERENCE497=0.773A reference value for a given contact, by default is 0WEIGHT497=1A weight value for a given contact, by default is 1SWITCH497={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS498=3937,3996the atoms involved in each of the contacts you wish to calculateREFERENCE498=0.815A reference value for a given contact, by default is 0WEIGHT498=1A weight value for a given contact, by default is 1SWITCH498={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS499=3951,3996the atoms involved in each of the contacts you wish to calculateREFERENCE499=0.993A reference value for a given contact, by default is 0WEIGHT499=1A weight value for a given contact, by default is 1SWITCH499={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS500=3951,4010the atoms involved in each of the contacts you wish to calculateREFERENCE500=0.928A reference value for a given contact, by default is 0WEIGHT500=1A weight value for a given contact, by default is 1SWITCH500={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS501=3963,4010the atoms involved in each of the contacts you wish to calculateREFERENCE501=0.995A reference value for a given contact, by default is 0WEIGHT501=1A weight value for a given contact, by default is 1SWITCH501={RATIONAL R_0=1.149}The switching functions to use for each of the contacts in your mapATOMS502=4069,4501the atoms involved in each of the contacts you wish to calculateREFERENCE502=0.939A reference value for a given contact, by default is 0WEIGHT502=1A weight value for a given contact, by default is 1SWITCH502={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS503=4069,4536the atoms involved in each of the contacts you wish to calculateREFERENCE503=0.819A reference value for a given contact, by default is 0WEIGHT503=1A weight value for a given contact, by default is 1SWITCH503={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS504=4085,1869the atoms involved in each of the contacts you wish to calculateREFERENCE504=0.791A reference value for a given contact, by default is 0WEIGHT504=1A weight value for a given contact, by default is 1SWITCH504={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS505=4085,4123the atoms involved in each of the contacts you wish to calculateREFERENCE505=0.500A reference value for a given contact, by default is 0WEIGHT505=1A weight value for a given contact, by default is 1SWITCH505={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS506=4085,4523the atoms involved in each of the contacts you wish to calculateREFERENCE506=0.982A reference value for a given contact, by default is 0WEIGHT506=1A weight value for a given contact, by default is 1SWITCH506={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS507=4101,4536the atoms involved in each of the contacts you wish to calculateREFERENCE507=0.894A reference value for a given contact, by default is 0WEIGHT507=1A weight value for a given contact, by default is 1SWITCH507={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS508=4123,4148the atoms involved in each of the contacts you wish to calculateREFERENCE508=0.767A reference value for a given contact, by default is 0WEIGHT508=1A weight value for a given contact, by default is 1SWITCH508={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS509=4136,5088the atoms involved in each of the contacts you wish to calculateREFERENCE509=0.897A reference value for a given contact, by default is 0WEIGHT509=1A weight value for a given contact, by default is 1SWITCH509={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS510=4148,4570the atoms involved in each of the contacts you wish to calculateREFERENCE510=0.945A reference value for a given contact, by default is 0WEIGHT510=1A weight value for a given contact, by default is 1SWITCH510={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS511=4148,5020the atoms involved in each of the contacts you wish to calculateREFERENCE511=0.962A reference value for a given contact, by default is 0WEIGHT511=1A weight value for a given contact, by default is 1SWITCH511={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS512=4163,4196the atoms involved in each of the contacts you wish to calculateREFERENCE512=0.807A reference value for a given contact, by default is 0WEIGHT512=1A weight value for a given contact, by default is 1SWITCH512={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS513=4163,4630the atoms involved in each of the contacts you wish to calculateREFERENCE513=0.800A reference value for a given contact, by default is 0WEIGHT513=1A weight value for a given contact, by default is 1SWITCH513={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS514=4163,4955the atoms involved in each of the contacts you wish to calculateREFERENCE514=0.501A reference value for a given contact, by default is 0WEIGHT514=1A weight value for a given contact, by default is 1SWITCH514={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS515=4163,5020the atoms involved in each of the contacts you wish to calculateREFERENCE515=0.994A reference value for a given contact, by default is 0WEIGHT515=1A weight value for a given contact, by default is 1SWITCH515={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS516=4185,4212the atoms involved in each of the contacts you wish to calculateREFERENCE516=0.847A reference value for a given contact, by default is 0WEIGHT516=1A weight value for a given contact, by default is 1SWITCH516={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS517=4185,4404the atoms involved in each of the contacts you wish to calculateREFERENCE517=0.990A reference value for a given contact, by default is 0WEIGHT517=1A weight value for a given contact, by default is 1SWITCH517={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS518=4185,4455the atoms involved in each of the contacts you wish to calculateREFERENCE518=0.993A reference value for a given contact, by default is 0WEIGHT518=1A weight value for a given contact, by default is 1SWITCH518={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS519=4196,4630the atoms involved in each of the contacts you wish to calculateREFERENCE519=0.984A reference value for a given contact, by default is 0WEIGHT519=1A weight value for a given contact, by default is 1SWITCH519={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS520=4196,4662the atoms involved in each of the contacts you wish to calculateREFERENCE520=0.767A reference value for a given contact, by default is 0WEIGHT520=1A weight value for a given contact, by default is 1SWITCH520={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS521=4196,4939the atoms involved in each of the contacts you wish to calculateREFERENCE521=0.813A reference value for a given contact, by default is 0WEIGHT521=1A weight value for a given contact, by default is 1SWITCH521={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS522=4212,4356the atoms involved in each of the contacts you wish to calculateREFERENCE522=0.983A reference value for a given contact, by default is 0WEIGHT522=1A weight value for a given contact, by default is 1SWITCH522={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS523=4212,4404the atoms involved in each of the contacts you wish to calculateREFERENCE523=0.886A reference value for a given contact, by default is 0WEIGHT523=1A weight value for a given contact, by default is 1SWITCH523={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS524=4212,4630the atoms involved in each of the contacts you wish to calculateREFERENCE524=0.775A reference value for a given contact, by default is 0WEIGHT524=1A weight value for a given contact, by default is 1SWITCH524={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS525=4212,4642the atoms involved in each of the contacts you wish to calculateREFERENCE525=0.985A reference value for a given contact, by default is 0WEIGHT525=1A weight value for a given contact, by default is 1SWITCH525={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS526=4224,4662the atoms involved in each of the contacts you wish to calculateREFERENCE526=0.965A reference value for a given contact, by default is 0WEIGHT526=1A weight value for a given contact, by default is 1SWITCH526={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS527=4224,4702the atoms involved in each of the contacts you wish to calculateREFERENCE527=0.990A reference value for a given contact, by default is 0WEIGHT527=1A weight value for a given contact, by default is 1SWITCH527={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS528=4224,4711the atoms involved in each of the contacts you wish to calculateREFERENCE528=0.938A reference value for a given contact, by default is 0WEIGHT528=1A weight value for a given contact, by default is 1SWITCH528={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS529=4242,4681the atoms involved in each of the contacts you wish to calculateREFERENCE529=0.951A reference value for a given contact, by default is 0WEIGHT529=3A weight value for a given contact, by default is 1SWITCH529={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS530=4242,4693the atoms involved in each of the contacts you wish to calculateREFERENCE530=0.749A reference value for a given contact, by default is 0WEIGHT530=3A weight value for a given contact, by default is 1SWITCH530={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS531=4263,4693the atoms involved in each of the contacts you wish to calculateREFERENCE531=0.802A reference value for a given contact, by default is 0WEIGHT531=3A weight value for a given contact, by default is 1SWITCH531={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS532=4263,4702the atoms involved in each of the contacts you wish to calculateREFERENCE532=0.485A reference value for a given contact, by default is 0WEIGHT532=1A weight value for a given contact, by default is 1SWITCH532={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS533=4263,4711the atoms involved in each of the contacts you wish to calculateREFERENCE533=0.930A reference value for a given contact, by default is 0WEIGHT533=1A weight value for a given contact, by default is 1SWITCH533={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS534=4263,4812the atoms involved in each of the contacts you wish to calculateREFERENCE534=0.969A reference value for a given contact, by default is 0WEIGHT534=3A weight value for a given contact, by default is 1SWITCH534={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS535=4276,4305the atoms involved in each of the contacts you wish to calculateREFERENCE535=0.989A reference value for a given contact, by default is 0WEIGHT535=1A weight value for a given contact, by default is 1SWITCH535={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS536=4276,4324the atoms involved in each of the contacts you wish to calculateREFERENCE536=0.964A reference value for a given contact, by default is 0WEIGHT536=1A weight value for a given contact, by default is 1SWITCH536={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS537=4276,4711the atoms involved in each of the contacts you wish to calculateREFERENCE537=0.974A reference value for a given contact, by default is 0WEIGHT537=1A weight value for a given contact, by default is 1SWITCH537={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS538=4276,4723the atoms involved in each of the contacts you wish to calculateREFERENCE538=0.783A reference value for a given contact, by default is 0WEIGHT538=1A weight value for a given contact, by default is 1SWITCH538={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS539=4324,4393the atoms involved in each of the contacts you wish to calculateREFERENCE539=0.935A reference value for a given contact, by default is 0WEIGHT539=1A weight value for a given contact, by default is 1SWITCH539={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS540=4340,4393the atoms involved in each of the contacts you wish to calculateREFERENCE540=0.930A reference value for a given contact, by default is 0WEIGHT540=1A weight value for a given contact, by default is 1SWITCH540={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS541=4356,4404the atoms involved in each of the contacts you wish to calculateREFERENCE541=0.584A reference value for a given contact, by default is 0WEIGHT541=1A weight value for a given contact, by default is 1SWITCH541={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS542=4356,4642the atoms involved in each of the contacts you wish to calculateREFERENCE542=0.968A reference value for a given contact, by default is 0WEIGHT542=1A weight value for a given contact, by default is 1SWITCH542={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS543=4376,4421the atoms involved in each of the contacts you wish to calculateREFERENCE543=0.885A reference value for a given contact, by default is 0WEIGHT543=1A weight value for a given contact, by default is 1SWITCH543={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS544=4376,4435the atoms involved in each of the contacts you wish to calculateREFERENCE544=0.954A reference value for a given contact, by default is 0WEIGHT544=1A weight value for a given contact, by default is 1SWITCH544={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS545=4404,4455the atoms involved in each of the contacts you wish to calculateREFERENCE545=0.953A reference value for a given contact, by default is 0WEIGHT545=1A weight value for a given contact, by default is 1SWITCH545={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS546=4421,4472the atoms involved in each of the contacts you wish to calculateREFERENCE546=0.775A reference value for a given contact, by default is 0WEIGHT546=1A weight value for a given contact, by default is 1SWITCH546={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS547=4421,4619the atoms involved in each of the contacts you wish to calculateREFERENCE547=0.981A reference value for a given contact, by default is 0WEIGHT547=1A weight value for a given contact, by default is 1SWITCH547={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS548=4435,4484the atoms involved in each of the contacts you wish to calculateREFERENCE548=0.826A reference value for a given contact, by default is 0WEIGHT548=1A weight value for a given contact, by default is 1SWITCH548={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS549=4455,4523the atoms involved in each of the contacts you wish to calculateREFERENCE549=0.777A reference value for a given contact, by default is 0WEIGHT549=1A weight value for a given contact, by default is 1SWITCH549={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS550=4455,4570the atoms involved in each of the contacts you wish to calculateREFERENCE550=0.966A reference value for a given contact, by default is 0WEIGHT550=1A weight value for a given contact, by default is 1SWITCH550={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS551=4472,4570the atoms involved in each of the contacts you wish to calculateREFERENCE551=0.816A reference value for a given contact, by default is 0WEIGHT551=1A weight value for a given contact, by default is 1SWITCH551={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS552=4472,4619the atoms involved in each of the contacts you wish to calculateREFERENCE552=0.986A reference value for a given contact, by default is 0WEIGHT552=3A weight value for a given contact, by default is 1SWITCH552={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS553=4501,4024the atoms involved in each of the contacts you wish to calculateREFERENCE553=0.567A reference value for a given contact, by default is 0WEIGHT553=1A weight value for a given contact, by default is 1SWITCH553={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS554=4523,4570the atoms involved in each of the contacts you wish to calculateREFERENCE554=0.952A reference value for a given contact, by default is 0WEIGHT554=1A weight value for a given contact, by default is 1SWITCH554={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS555=4570,4404the atoms involved in each of the contacts you wish to calculateREFERENCE555=0.768A reference value for a given contact, by default is 0WEIGHT555=1A weight value for a given contact, by default is 1SWITCH555={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS556=4598,5081the atoms involved in each of the contacts you wish to calculateREFERENCE556=0.913A reference value for a given contact, by default is 0WEIGHT556=3A weight value for a given contact, by default is 1SWITCH556={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS557=4619,4404the atoms involved in each of the contacts you wish to calculateREFERENCE557=0.825A reference value for a given contact, by default is 0WEIGHT557=1A weight value for a given contact, by default is 1SWITCH557={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS558=4630,4939the atoms involved in each of the contacts you wish to calculateREFERENCE558=0.891A reference value for a given contact, by default is 0WEIGHT558=1A weight value for a given contact, by default is 1SWITCH558={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS559=4642,4224the atoms involved in each of the contacts you wish to calculateREFERENCE559=0.915A reference value for a given contact, by default is 0WEIGHT559=1A weight value for a given contact, by default is 1SWITCH559={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS560=4642,4681the atoms involved in each of the contacts you wish to calculateREFERENCE560=0.919A reference value for a given contact, by default is 0WEIGHT560=1A weight value for a given contact, by default is 1SWITCH560={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS561=4662,4702the atoms involved in each of the contacts you wish to calculateREFERENCE561=0.973A reference value for a given contact, by default is 0WEIGHT561=1A weight value for a given contact, by default is 1SWITCH561={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS562=4662,4761the atoms involved in each of the contacts you wish to calculateREFERENCE562=0.654A reference value for a given contact, by default is 0WEIGHT562=1A weight value for a given contact, by default is 1SWITCH562={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS563=4662,4877the atoms involved in each of the contacts you wish to calculateREFERENCE563=0.735A reference value for a given contact, by default is 0WEIGHT563=1A weight value for a given contact, by default is 1SWITCH563={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS564=4662,4886the atoms involved in each of the contacts you wish to calculateREFERENCE564=0.544A reference value for a given contact, by default is 0WEIGHT564=1A weight value for a given contact, by default is 1SWITCH564={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS565=4662,4939the atoms involved in each of the contacts you wish to calculateREFERENCE565=0.766A reference value for a given contact, by default is 0WEIGHT565=1A weight value for a given contact, by default is 1SWITCH565={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS566=4693,4833the atoms involved in each of the contacts you wish to calculateREFERENCE566=0.967A reference value for a given contact, by default is 0WEIGHT566=3A weight value for a given contact, by default is 1SWITCH566={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS567=4702,4761the atoms involved in each of the contacts you wish to calculateREFERENCE567=0.865A reference value for a given contact, by default is 0WEIGHT567=1A weight value for a given contact, by default is 1SWITCH567={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS568=4702,4812the atoms involved in each of the contacts you wish to calculateREFERENCE568=0.964A reference value for a given contact, by default is 0WEIGHT568=1A weight value for a given contact, by default is 1SWITCH568={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS569=4711,2103the atoms involved in each of the contacts you wish to calculateREFERENCE569=0.913A reference value for a given contact, by default is 0WEIGHT569=1A weight value for a given contact, by default is 1SWITCH569={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS570=4711,4812the atoms involved in each of the contacts you wish to calculateREFERENCE570=0.809A reference value for a given contact, by default is 0WEIGHT570=1A weight value for a given contact, by default is 1SWITCH570={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS571=4723,1710the atoms involved in each of the contacts you wish to calculateREFERENCE571=0.543A reference value for a given contact, by default is 0WEIGHT571=1A weight value for a given contact, by default is 1SWITCH571={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS572=4745,3337the atoms involved in each of the contacts you wish to calculateREFERENCE572=0.955A reference value for a given contact, by default is 0WEIGHT572=1A weight value for a given contact, by default is 1SWITCH572={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS573=4745,4798the atoms involved in each of the contacts you wish to calculateREFERENCE573=0.901A reference value for a given contact, by default is 0WEIGHT573=1A weight value for a given contact, by default is 1SWITCH573={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS574=4761,4886the atoms involved in each of the contacts you wish to calculateREFERENCE574=0.913A reference value for a given contact, by default is 0WEIGHT574=1A weight value for a given contact, by default is 1SWITCH574={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS575=4857,4905the atoms involved in each of the contacts you wish to calculateREFERENCE575=0.798A reference value for a given contact, by default is 0WEIGHT575=1A weight value for a given contact, by default is 1SWITCH575={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS576=4857,4922the atoms involved in each of the contacts you wish to calculateREFERENCE576=0.947A reference value for a given contact, by default is 0WEIGHT576=1A weight value for a given contact, by default is 1SWITCH576={RATIONAL R_0=0.770}The switching functions to use for each of the contacts in your mapATOMS577=4877,4922the atoms involved in each of the contacts you wish to calculateREFERENCE577=0.973A reference value for a given contact, by default is 0WEIGHT577=1A weight value for a given contact, by default is 1SWITCH577={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS578=4886,4955the atoms involved in each of the contacts you wish to calculateREFERENCE578=0.950A reference value for a given contact, by default is 0WEIGHT578=1A weight value for a given contact, by default is 1SWITCH578={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS579=4905,4977the atoms involved in each of the contacts you wish to calculateREFERENCE579=0.628A reference value for a given contact, by default is 0WEIGHT579=1A weight value for a given contact, by default is 1SWITCH579={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS580=4922,5002the atoms involved in each of the contacts you wish to calculateREFERENCE580=0.563A reference value for a given contact, by default is 0WEIGHT580=1A weight value for a given contact, by default is 1SWITCH580={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS581=4939,5002the atoms involved in each of the contacts you wish to calculateREFERENCE581=0.585A reference value for a given contact, by default is 0WEIGHT581=1A weight value for a given contact, by default is 1SWITCH581={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapATOMS582=4955,5039the atoms involved in each of the contacts you wish to calculateREFERENCE582=0.962A reference value for a given contact, by default is 0WEIGHT582=1A weight value for a given contact, by default is 1SWITCH582={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS583=5020,5081the atoms involved in each of the contacts you wish to calculateREFERENCE583=0.896A reference value for a given contact, by default is 0WEIGHT583=1A weight value for a given contact, by default is 1SWITCH583={RATIONAL R_0=0.896}The switching functions to use for each of the contacts in your mapATOMS584=5020,5088the atoms involved in each of the contacts you wish to calculateREFERENCE584=0.996A reference value for a given contact, by default is 0WEIGHT584=1A weight value for a given contact, by default is 1SWITCH584={RATIONAL R_0=1.023}The switching functions to use for each of the contacts in your mapATOMS585=5039,5088the atoms involved in each of the contacts you wish to calculateREFERENCE585=0.527A reference value for a given contact, by default is 0WEIGHT585=1A weight value for a given contact, by default is 1SWITCH585={RATIONAL R_0=0.643}The switching functions to use for each of the contacts in your mapLABEL=cmapa 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
The CONTACTMAP action with label cmap calculates the following quantities:
Quantity Description cmap.contact By not using SUM or CMDIST each contact will be stored in a component WHOLEMOLECULESThis action is used to rebuild molecules that can become split by the periodic boundary conditions. More detailsSTRIDE=1the frequency with which molecules are reassembledENTITY0=1-5120the atoms that make up a molecule that you wish to alignENTITY1=5121-5137the atoms that make up a molecule that you wish to align
######################## ###DEFINITION_OF_COMs### ######################## lig:COMCalculate the center of mass for a group of atoms. More detailsATOMS=5121-5137 # Ligand - 547 FRG p2_FS1:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=3019,4303,4718 # 196 SER@CA, 274 VAL@CA, 300 HIS(HIE)@CA p2_FS2:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=2321,2160,4385,2411 # 152 SER@CA, 141 ILE@CA, 279 MET@CA, 158 VAL@CA p1:the list of atoms which are involved the virtual atom's definitionGROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More detailsATOMS=3728 # 241 TRP@CAthe numerical indexes for the set of atoms in the group
######################## ###DEFINITION_OF_ARGs### ######################## # CV1: pp.proj = projection on the axis. The distance from the axis to the origin (along the axis) # CV2: pp.ext = orthogonal distance between the ATOM(=lig) to the axis. # CV3: ener = energy for the well-tempered ensemble. NOT for plain metaD. ############################## ###PoA_CV_for_Funnel_Side-1### ############################## #pp: PROJECTION_ON_AXIS AXIS_ATOMS=p1,p2_FS1 ATOM=lig
############################## ###PoA_CV_for_Funnel_Side-2### ############################## pp:PROJECTION_ON_AXISCalculate a position based on the projection along and extension from a defined axis. More detailsAXIS_ATOMS=p1,p2_FS2The atoms that define the direction of the axis of interestATOM=ligThe atom whose position we want to project on the axis of interest
####################### ###FUNNEL_PARAMETERS### ####################### The PROJECTION_ON_AXIS action with label pp calculates a scalar quantitys_cent:CONSTANTCreate a constant value that can be passed to actions More detailsVALUES=3.0 # INFLEXION The CONSTANT action with label s_cent calculates a scalar quantitybeta_cent:the numbers that are in your constant valueCONSTANTCreate a constant value that can be passed to actions More detailsVALUES=1.5 # STEEPNESS The CONSTANT action with label beta_cent calculates a scalar quantitywall_width:the numbers that are in your constant valueCONSTANTCreate a constant value that can be passed to actions More detailsVALUES=1.2 # WIDTH (h) The CONSTANT action with label wall_width calculates a scalar quantitywall_buffer:the numbers that are in your constant valueCONSTANTCreate a constant value that can be passed to actions More detailsVALUES=0.15 # BUFFER (f, total width = WIDTH + BUFFER) The CONSTANT action with label wall_buffer calculates a scalar quantitylwall:the numbers that are in your constant valueLOWER_WALLSDefines a wall for the value of one or more collective variables, More detailsARG=pp.projthe arguments on which the bias is actingAT=0.0the positions of the wallKAPPA=2000.0the force constant for the wallEXP=2the powers for the wallsEPS=1 # Lower Wall (the starting point of the funnel) uwall:the values for s_i in the expression for a wallUPPER_WALLSDefines a wall for the value of one or more collective variables, More detailsARG=pp.proj,cmapthe arguments on which the bias is actingAT=4.5,6.0the positions of the wallKAPPA=2000.0,3000.0the force constant for the wallEXP=2,2the powers for the wallsEPS=1,1 # Upper Wall (the ending point of the funnel+restraint_4_swish)the values for s_i in the expression for a wall
################################## ###########CALCULATE FUNNEL####### # Returns the radius of the funnel # at the current value of the cv ##################################MATHEVAL...An alias to the ef CUSTOM function. More detailsLABEL=wall_centera label for the action so that its output can be referenced in the input to other actionsARG=pp.proj,s_cent,beta_cent,wall_width,wall_bufferthe input to this functionVAR=s,sc,b,h,fthe names to give each of the arguments in the functionFUNC=h*(1./(1.+exp(b*(s-sc))))+fthe function you wish to evaluatePERIODIC=NO ... MATHEVALif the output of your function is periodic then you should specify the periodicity of the function
############################## #####POTENTIAL_PARAMETERS##### ############################## scaling:CONSTANTCreate a constant value that can be passed to actions More detailsVALUES=1.0 The CONSTANT action with label scaling calculates a scalar quantityspring:the numbers that are in your constant valueCONSTANTCreate a constant value that can be passed to actions More detailsVALUES=1000.0the numbers that are in your constant value
############################## #######DEFINE_POTENTIAL####### ############################## The CONSTANT action with label spring calculates a scalar quantityMATHEVAL...An alias to the ef CUSTOM function. More detailsLABEL=wall_biasa label for the action so that its output can be referenced in the input to other actionsARG=pp.ext,spring,wall_center,scalingthe input to this functionVAR=z,k,zc,sfthe names to give each of the arguments in the functionFUNC=step(z-zc)*k*(z-zc)*(z-zc)/(sf*sfthe function you wish to evaluatePERIODIC=NO ... MATHEVALif the output of your function is periodic then you should specify the periodicity of the function
finalbias:BIASVALUETakes the value of one variable and use it as a bias More detailsARG=wall_biasthe input for this action is the scalar output from one or more other actions
############################### ########DEFINE_METAD########### ############################### The BIASVALUE action with label finalbias calculates the following quantities:
Quantity Description finalbias.bias the instantaneous value of the bias potential finalbias._bias one or multiple instances of this quantity can be referenced elsewhere in the input file METAD...Used to performed metadynamics on one or more collective variables. More detailsLABEL=metaa label for the action so that its output can be referenced in the input to other actionsARG=pp.proj,pp.extthe input for this action is the scalar output from one or more other actionsSIGMA=0.025,0.03the widths of the Gaussian hillsHEIGHT=1.5the heights of the Gaussian hillsPACE=1000the frequency for hill additionFILE=HILLSa file in which the list of added hills is storedGRID_MIN=-0.5,0.0the lower bounds for the gridGRID_MAX=5.0,2.0the upper bounds for the gridGRID_SPACING=0.005,0.06the approximate grid spacing (to be used as an alternative or together with GRID_BIN)BIASFACTOR=10.0use well tempered metadynamics and use this bias factorTEMP=300 #REWEIGHTING_NGRID=1120,40 #REWEIGHTING_NHILLS=20 ... METAD #GRID_MIN=0.0,0.0 GRID_MAX=2.0,2.0 GRID_BIN=160,133the system temperature - this is only needed if you are doing well-tempered metadynamics
The METAD action with label meta calculates the following quantities:
Quantity Description meta.bias the instantaneous value of the bias potential Print quantities to a file. More detailsARGthe input for this action is the scalar output from one or more other actionsSTRIDE=1000the 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