Project ID: plumID:21.027
Source: WT/plumed.dat
Originally used with PLUMED version: 2.4
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
#RESTARTMOLINFOThis command is used to provide information on the molecules that are present in your system. More detailsSTRUCTURE=npt_WT.pdb The MOLINFO action with label calculates somethinga file in pdb format containing a reference structureWHOLEMOLECULESThis action is used to rebuild molecules that can become split by the periodic boundary conditions. More detailsENTITY0=1-4717 # Distances describing the two saltbridges K745(NZ):E762(CD) and K745(ΝΖ):D855(CG) # that reflect the conformation of the aC helix # (CVs described in Ludo's paper doi:10.1073/pnas.1221953110)the atoms that make up a molecule that you wish to align
K745_E762:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=745,1016 The DISTANCE action with label K745_E762 calculates the following quantities:the pair of atom that we are calculating the distance betweenK745_D855:
Quantity Description K745_E762.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=745,2521the pair of atom that we are calculating the distance between
# Distance between the two distance # When both saltbridges are formed, the distance between the two distances (CV) # is close to 0. This CV is able to characterise the displacement of the fuctionally important # E762 located in the aC helix of the N-lobe in its transition from the so-called "aC-in" to "aC-out" conformation The DISTANCE action with label K745_D855 calculates the following quantities:
Quantity Description K745_D855.value the DISTANCE between this pair of atoms MATHEVAL...An alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsLABEL=da label for the action so that its output can be referenced in the input to other actionsARG=K745_E762,K745_D855the input to this functionVAR=a,bthe names to give each of the arguments in the functionFUNC=a-bthe function you wish to evaluatePERIODIC=NO ... MATHEVALif the output of your function is periodic then you should specify the periodicity of the function
# Distance from active cmap The MATHEVAL action with label d calculates the following quantities:
Quantity Description d.value an arbitrary function INCLUDEIncludes an external input file, similar to #include in C preprocessor. More details. Show included fileFILE=cmap_active.dat # The command: # INCLUDE FILE=cmap_active.dat # ensures PLUMED loads the contents of the file called cmap_active.dat # The contents of this file are shown below (click the red comment to hide them). The INCLUDE action with label cmap_active.dat calculates somethingfile to be includedCONTACTMAP...Calculate the distances between a number of pairs of atoms and transform each distance by a switching function. More detailsATOMS1=2514,1016the atoms involved in each of the contacts you wish to calculateREFERENCE1=0.934A reference value for a given contact, by default is 0WEIGHT1=1A weight value for a given contact, by default is 1SWITCH1={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS2=2521,1016the atoms involved in each of the contacts you wish to calculateREFERENCE2=0.924A reference value for a given contact, by default is 0WEIGHT2=3A weight value for a given contact, by default is 1SWITCH2={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS3=2521,2546the atoms involved in each of the contacts you wish to calculateREFERENCE3=0.819A reference value for a given contact, by default is 0WEIGHT3=1A weight value for a given contact, by default is 1SWITCH3={RATIONAL R_0=0.526}The switching functions to use for each of the contacts in your mapATOMS4=2521,2548the atoms involved in each of the contacts you wish to calculateREFERENCE4=0.912A reference value for a given contact, by default is 0WEIGHT4=1A weight value for a given contact, by default is 1SWITCH4={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS5=2525,1016the atoms involved in each of the contacts you wish to calculateREFERENCE5=0.815A reference value for a given contact, by default is 0WEIGHT5=1A weight value for a given contact, by default is 1SWITCH5={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS6=2526,1020the atoms involved in each of the contacts you wish to calculateREFERENCE6=0.692A reference value for a given contact, by default is 0WEIGHT6=1A weight value for a given contact, by default is 1SWITCH6={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS7=2526,1056the atoms involved in each of the contacts you wish to calculateREFERENCE7=0.882A reference value for a given contact, by default is 0WEIGHT7=1A weight value for a given contact, by default is 1SWITCH7={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS8=2533,1020the atoms involved in each of the contacts you wish to calculateREFERENCE8=0.877A reference value for a given contact, by default is 0WEIGHT8=1A weight value for a given contact, by default is 1SWITCH8={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS9=2533,1056the atoms involved in each of the contacts you wish to calculateREFERENCE9=0.825A reference value for a given contact, by default is 0WEIGHT9=1A weight value for a given contact, by default is 1SWITCH9={RATIONAL R_0=0.526}The switching functions to use for each of the contacts in your mapATOMS10=2533,2581the atoms involved in each of the contacts you wish to calculateREFERENCE10=0.791A reference value for a given contact, by default is 0WEIGHT10=1A weight value for a given contact, by default is 1SWITCH10={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS11=2545,1056the atoms involved in each of the contacts you wish to calculateREFERENCE11=0.878A reference value for a given contact, by default is 0WEIGHT11=1A weight value for a given contact, by default is 1SWITCH11={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS12=2545,2574the atoms involved in each of the contacts you wish to calculateREFERENCE12=0.998A reference value for a given contact, by default is 0WEIGHT12=1A weight value for a given contact, by default is 1SWITCH12={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS13=2546,1016the atoms involved in each of the contacts you wish to calculateREFERENCE13=0.993A reference value for a given contact, by default is 0WEIGHT13=1A weight value for a given contact, by default is 1SWITCH13={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS14=2553,2598the atoms involved in each of the contacts you wish to calculateREFERENCE14=0.322A reference value for a given contact, by default is 0WEIGHT14=1A weight value for a given contact, by default is 1SWITCH14={RATIONAL R_0=0.526}The switching functions to use for each of the contacts in your mapATOMS15=2560,2194the atoms involved in each of the contacts you wish to calculateREFERENCE15=0.896A reference value for a given contact, by default is 0WEIGHT15=1A weight value for a given contact, by default is 1SWITCH15={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS16=2560,2210the atoms involved in each of the contacts you wish to calculateREFERENCE16=0.837A reference value for a given contact, by default is 0WEIGHT16=1A weight value for a given contact, by default is 1SWITCH16={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS17=2560,2218the atoms involved in each of the contacts you wish to calculateREFERENCE17=0.886A reference value for a given contact, by default is 0WEIGHT17=1A weight value for a given contact, by default is 1SWITCH17={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS18=2560,2219the atoms involved in each of the contacts you wish to calculateREFERENCE18=0.901A reference value for a given contact, by default is 0WEIGHT18=1A weight value for a given contact, by default is 1SWITCH18={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS19=2560,2226the atoms involved in each of the contacts you wish to calculateREFERENCE19=0.927A reference value for a given contact, by default is 0WEIGHT19=1A weight value for a given contact, by default is 1SWITCH19={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS20=2560,2598the atoms involved in each of the contacts you wish to calculateREFERENCE20=0.686A reference value for a given contact, by default is 0WEIGHT20=1A weight value for a given contact, by default is 1SWITCH20={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS21=2571,2210the atoms involved in each of the contacts you wish to calculateREFERENCE21=0.945A reference value for a given contact, by default is 0WEIGHT21=1A weight value for a given contact, by default is 1SWITCH21={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS22=2571,2598the atoms involved in each of the contacts you wish to calculateREFERENCE22=0.996A reference value for a given contact, by default is 0WEIGHT22=1A weight value for a given contact, by default is 1SWITCH22={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS23=2572,1056the atoms involved in each of the contacts you wish to calculateREFERENCE23=0.616A reference value for a given contact, by default is 0WEIGHT23=1A weight value for a given contact, by default is 1SWITCH23={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS24=2572,2150the atoms involved in each of the contacts you wish to calculateREFERENCE24=0.234A reference value for a given contact, by default is 0WEIGHT24=1A weight value for a given contact, by default is 1SWITCH24={RATIONAL R_0=0.526}The switching functions to use for each of the contacts in your mapATOMS25=2574,1056the atoms involved in each of the contacts you wish to calculateREFERENCE25=0.909A reference value for a given contact, by default is 0WEIGHT25=1A weight value for a given contact, by default is 1SWITCH25={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS26=2574,2150the 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=0.870}The switching functions to use for each of the contacts in your mapATOMS27=2574,2177the atoms involved in each of the contacts you wish to calculateREFERENCE27=0.997A reference value for a given contact, by default is 0WEIGHT27=1A weight value for a given contact, by default is 1SWITCH27={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS28=2581,1056the atoms involved in each of the contacts you wish to calculateREFERENCE28=0.921A reference value for a given contact, by default is 0WEIGHT28=1A weight value for a given contact, by default is 1SWITCH28={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS29=2581,2150the atoms involved in each of the contacts you wish to calculateREFERENCE29=0.343A reference value for a given contact, by default is 0WEIGHT29=1A weight value for a given contact, by default is 1SWITCH29={RATIONAL R_0=0.526}The switching functions to use for each of the contacts in your mapATOMS30=2582,2142the atoms involved in each of the contacts you wish to calculateREFERENCE30=0.818A reference value for a given contact, by default is 0WEIGHT30=1A weight value for a given contact, by default is 1SWITCH30={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS31=2582,2150the atoms involved in each of the contacts you wish to calculateREFERENCE31=0.977A reference value for a given contact, by default is 0WEIGHT31=1A weight value for a given contact, by default is 1SWITCH31={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS32=2582,2161the atoms involved in each of the contacts you wish to calculateREFERENCE32=0.860A reference value for a given contact, by default is 0WEIGHT32=1A weight value for a given contact, by default is 1SWITCH32={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS33=2582,2166the atoms involved in each of the contacts you wish to calculateREFERENCE33=0.879A reference value for a given contact, by default is 0WEIGHT33=1A weight value for a given contact, by default is 1SWITCH33={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS34=2582,2177the atoms involved in each of the contacts you wish to calculateREFERENCE34=0.998A reference value for a given contact, by default is 0WEIGHT34=1A weight value for a given contact, by default is 1SWITCH34={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS35=2582,2733the atoms involved in each of the contacts you wish to calculateREFERENCE35=0.543A reference value for a given contact, by default is 0WEIGHT35=1A weight value for a given contact, by default is 1SWITCH35={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS36=2598,2733the atoms involved in each of the contacts you wish to calculateREFERENCE36=0.301A reference value for a given contact, by default is 0WEIGHT36=1A weight value for a given contact, by default is 1SWITCH36={RATIONAL R_0=0.526}The switching functions to use for each of the contacts in your mapATOMS37=2603,2143the atoms involved in each of the contacts you wish to calculateREFERENCE37=0.981A reference value for a given contact, by default is 0WEIGHT37=1A weight value for a given contact, by default is 1SWITCH37={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS38=2603,2150the atoms involved in each of the contacts you wish to calculateREFERENCE38=0.993A reference value for a given contact, by default is 0WEIGHT38=1A weight value for a given contact, by default is 1SWITCH38={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS39=2603,2162the atoms involved in each of the contacts you wish to calculateREFERENCE39=0.999A reference value for a given contact, by default is 0WEIGHT39=1A weight value for a given contact, by default is 1SWITCH39={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS40=2603,2166the atoms involved in each of the contacts you wish to calculateREFERENCE40=0.960A reference value for a given contact, by default is 0WEIGHT40=1A weight value for a given contact, by default is 1SWITCH40={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS41=2604,2142the atoms involved in each of the contacts you wish to calculateREFERENCE41=0.679A reference value for a given contact, by default is 0WEIGHT41=1A weight value for a given contact, by default is 1SWITCH41={RATIONAL R_0=0.526}The switching functions to use for each of the contacts in your mapATOMS42=2604,2150the atoms involved in each of the contacts you wish to calculateREFERENCE42=0.869A reference value for a given contact, by default is 0WEIGHT42=1A weight value for a given contact, by default is 1SWITCH42={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS43=2611,2110the atoms involved in each of the contacts you wish to calculateREFERENCE43=0.988A reference value for a given contact, by default is 0WEIGHT43=1A weight value for a given contact, by default is 1SWITCH43={RATIONAL R_0=1.214}The switching functions to use for each of the contacts in your mapATOMS44=2611,2142the atoms involved in each of the contacts you wish to calculateREFERENCE44=0.965A reference value for a given contact, by default is 0WEIGHT44=1A weight value for a given contact, by default is 1SWITCH44={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS45=2611,2150the atoms involved in each of the contacts you wish to calculateREFERENCE45=0.971A reference value for a given contact, by default is 0WEIGHT45=1A weight value for a given contact, by default is 1SWITCH45={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS46=2622,2150the atoms involved in each of the contacts you wish to calculateREFERENCE46=0.710A reference value for a given contact, by default is 0WEIGHT46=1A weight value for a given contact, by default is 1SWITCH46={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS47=2623,2142the atoms involved in each of the contacts you wish to calculateREFERENCE47=0.998A reference value for a given contact, by default is 0WEIGHT47=1A weight value for a given contact, by default is 1SWITCH47={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS48=2623,2166the atoms involved in each of the contacts you wish to calculateREFERENCE48=0.845A reference value for a given contact, by default is 0WEIGHT48=1A weight value for a given contact, by default is 1SWITCH48={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS49=2623,2688the atoms involved in each of the contacts you wish to calculateREFERENCE49=0.987A reference value for a given contact, by default is 0WEIGHT49=1A weight value for a given contact, by default is 1SWITCH49={RATIONAL R_0=1.214}The switching functions to use for each of the contacts in your mapATOMS50=2623,2710the atoms involved in each of the contacts you wish to calculateREFERENCE50=0.807A reference value for a given contact, by default is 0WEIGHT50=1A weight value for a given contact, by default is 1SWITCH50={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS51=2623,2725the atoms involved in each of the contacts you wish to calculateREFERENCE51=0.404A reference value for a given contact, by default is 0WEIGHT51=1A weight value for a given contact, by default is 1SWITCH51={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS52=2630,2142the atoms involved in each of the contacts you wish to calculateREFERENCE52=0.985A reference value for a given contact, by default is 0WEIGHT52=1A weight value for a given contact, by default is 1SWITCH52={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS53=2630,2143the atoms involved in each of the contacts you wish to calculateREFERENCE53=0.919A reference value for a given contact, by default is 0WEIGHT53=1A weight value for a given contact, by default is 1SWITCH53={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS54=2630,2162the atoms involved in each of the contacts you wish to calculateREFERENCE54=0.987A reference value for a given contact, by default is 0WEIGHT54=1A weight value for a given contact, by default is 1SWITCH54={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS55=2630,2166the atoms involved in each of the contacts you wish to calculateREFERENCE55=0.989A reference value for a given contact, by default is 0WEIGHT55=1A weight value for a given contact, by default is 1SWITCH55={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS56=2630,2688the atoms involved in each of the contacts you wish to calculateREFERENCE56=0.996A reference value for a given contact, by default is 0WEIGHT56=1A weight value for a given contact, by default is 1SWITCH56={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS57=2630,2710the atoms involved in each of the contacts you wish to calculateREFERENCE57=0.943A reference value for a given contact, by default is 0WEIGHT57=1A weight value for a given contact, by default is 1SWITCH57={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS58=2630,2711the atoms involved in each of the contacts you wish to calculateREFERENCE58=0.975A reference value for a given contact, by default is 0WEIGHT58=1A weight value for a given contact, by default is 1SWITCH58={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS59=2630,2725the atoms involved in each of the contacts you wish to calculateREFERENCE59=0.965A reference value for a given contact, by default is 0WEIGHT59=1A weight value for a given contact, by default is 1SWITCH59={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS60=2630,2726the atoms involved in each of the contacts you wish to calculateREFERENCE60=0.952A reference value for a given contact, by default is 0WEIGHT60=1A weight value for a given contact, by default is 1SWITCH60={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS61=2630,3110the atoms involved in each of the contacts you wish to calculateREFERENCE61=0.773A reference value for a given contact, by default is 0WEIGHT61=1A weight value for a given contact, by default is 1SWITCH61={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS62=2641,2143the atoms involved in each of the contacts you wish to calculateREFERENCE62=0.879A reference value for a given contact, by default is 0WEIGHT62=1A weight value for a given contact, by default is 1SWITCH62={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS63=2641,2162the atoms involved in each of the contacts you wish to calculateREFERENCE63=0.673A reference value for a given contact, by default is 0WEIGHT63=1A weight value for a given contact, by default is 1SWITCH63={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS64=2649,2134the atoms involved in each of the contacts you wish to calculateREFERENCE64=0.891A reference value for a given contact, by default is 0WEIGHT64=1A weight value for a given contact, by default is 1SWITCH64={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS65=2651,2134the atoms involved in each of the contacts you wish to calculateREFERENCE65=0.964A reference value for a given contact, by default is 0WEIGHT65=1A weight value for a given contact, by default is 1SWITCH65={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS66=2658,2134the 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=0.870}The switching functions to use for each of the contacts in your mapATOMS67=2669,2689the atoms involved in each of the contacts you wish to calculateREFERENCE67=0.983A reference value for a given contact, by default is 0WEIGHT67=1A weight value for a given contact, by default is 1SWITCH67={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS68=2674,2630the atoms involved in each of the contacts you wish to calculateREFERENCE68=0.951A reference value for a given contact, by default is 0WEIGHT68=1A weight value for a given contact, by default is 1SWITCH68={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS69=2684,2630the atoms involved in each of the contacts you wish to calculateREFERENCE69=0.983A reference value for a given contact, by default is 0WEIGHT69=1A weight value for a given contact, by default is 1SWITCH69={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS70=2684,2725the atoms involved in each of the contacts you wish to calculateREFERENCE70=0.999A reference value for a given contact, by default is 0WEIGHT70=1A weight value for a given contact, by default is 1SWITCH70={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS71=2689,3110the atoms involved in each of the contacts you wish to calculateREFERENCE71=0.918A reference value for a given contact, by default is 0WEIGHT71=1A weight value for a given contact, by default is 1SWITCH71={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS72=2689,3115the atoms involved in each of the contacts you wish to calculateREFERENCE72=0.703A reference value for a given contact, by default is 0WEIGHT72=1A weight value for a given contact, by default is 1SWITCH72={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS73=2705,2673the atoms involved in each of the contacts you wish to calculateREFERENCE73=0.829A reference value for a given contact, by default is 0WEIGHT73=1A weight value for a given contact, by default is 1SWITCH73={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS74=2710,3115the atoms involved in each of the contacts you wish to calculateREFERENCE74=0.989A reference value for a given contact, by default is 0WEIGHT74=1A weight value for a given contact, by default is 1SWITCH74={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS75=2711,3110the atoms involved in each of the contacts you wish to calculateREFERENCE75=0.980A reference value for a given contact, by default is 0WEIGHT75=1A weight value for a given contact, by default is 1SWITCH75={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS76=2721,3090the atoms involved in each of the contacts you wish to calculateREFERENCE76=0.132A reference value for a given contact, by default is 0WEIGHT76=1A weight value for a given contact, by default is 1SWITCH76={RATIONAL R_0=0.526}The switching functions to use for each of the contacts in your mapATOMS77=2721,3110the atoms involved in each of the contacts you wish to calculateREFERENCE77=0.878A reference value for a given contact, by default is 0WEIGHT77=1A weight value for a given contact, by default is 1SWITCH77={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS78=2725,3090the atoms involved in each of the contacts you wish to calculateREFERENCE78=0.965A reference value for a given contact, by default is 0WEIGHT78=1A weight value for a given contact, by default is 1SWITCH78={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS79=2726,2210the atoms involved in each of the contacts you wish to calculateREFERENCE79=0.335A reference value for a given contact, by default is 0WEIGHT79=1A weight value for a given contact, by default is 1SWITCH79={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS80=2726,3070the atoms involved in each of the contacts you wish to calculateREFERENCE80=0.986A reference value for a given contact, by default is 0WEIGHT80=1A weight value for a given contact, by default is 1SWITCH80={RATIONAL R_0=1.214}The switching functions to use for each of the contacts in your mapATOMS81=2726,3081the atoms involved in each of the contacts you wish to calculateREFERENCE81=0.884A reference value for a given contact, by default is 0WEIGHT81=1A weight value for a given contact, by default is 1SWITCH81={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS82=2726,3089the atoms involved in each of the contacts you wish to calculateREFERENCE82=0.897A reference value for a given contact, by default is 0WEIGHT82=1A weight value for a given contact, by default is 1SWITCH82={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS83=2726,3097the atoms involved in each of the contacts you wish to calculateREFERENCE83=0.990A reference value for a given contact, by default is 0WEIGHT83=1A weight value for a given contact, by default is 1SWITCH83={RATIONAL R_0=1.214}The switching functions to use for each of the contacts in your mapATOMS84=2726,3110the atoms involved in each of the contacts you wish to calculateREFERENCE84=1.000A reference value for a given contact, by default is 0WEIGHT84=1A weight value for a given contact, by default is 1SWITCH84={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS85=2733,2210the atoms involved in each of the contacts you wish to calculateREFERENCE85=0.982A reference value for a given contact, by default is 0WEIGHT85=1A weight value for a given contact, by default is 1SWITCH85={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS86=2733,2630the atoms involved in each of the contacts you wish to calculateREFERENCE86=0.974A reference value for a given contact, by default is 0WEIGHT86=1A weight value for a given contact, by default is 1SWITCH86={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS87=2733,3070the atoms involved in each of the contacts you wish to calculateREFERENCE87=0.986A reference value for a given contact, by default is 0WEIGHT87=1A weight value for a given contact, by default is 1SWITCH87={RATIONAL R_0=1.214}The switching functions to use for each of the contacts in your mapATOMS88=2733,3071the atoms involved in each of the contacts you wish to calculateREFERENCE88=0.713A reference value for a given contact, by default is 0WEIGHT88=1A weight value for a given contact, by default is 1SWITCH88={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS89=2733,3081the atoms involved in each of the contacts you wish to calculateREFERENCE89=0.543A reference value for a given contact, by default is 0WEIGHT89=1A weight value for a given contact, by default is 1SWITCH89={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS90=2733,3089the atoms involved in each of the contacts you wish to calculateREFERENCE90=0.713A reference value for a given contact, by default is 0WEIGHT90=1A weight value for a given contact, by default is 1SWITCH90={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS91=2733,3090the atoms involved in each of the contacts you wish to calculateREFERENCE91=0.932A reference value for a given contact, by default is 0WEIGHT91=1A weight value for a given contact, by default is 1SWITCH91={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS92=2733,3097the atoms involved in each of the contacts you wish to calculateREFERENCE92=0.814A reference value for a given contact, by default is 0WEIGHT92=1A weight value for a given contact, by default is 1SWITCH92={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS93=2733,3110the atoms involved in each of the contacts you wish to calculateREFERENCE93=0.947A reference value for a given contact, by default is 0WEIGHT93=1A weight value for a given contact, by default is 1SWITCH93={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS94=2746,2210the atoms involved in each of the contacts you wish to calculateREFERENCE94=0.666A reference value for a given contact, by default is 0WEIGHT94=1A weight value for a given contact, by default is 1SWITCH94={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS95=2746,2630the atoms involved in each of the contacts you wish to calculateREFERENCE95=0.688A reference value for a given contact, by default is 0WEIGHT95=1A weight value for a given contact, by default is 1SWITCH95={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS96=2746,3071the atoms involved in each of the contacts you wish to calculateREFERENCE96=0.996A reference value for a given contact, by default is 0WEIGHT96=1A weight value for a given contact, by default is 1SWITCH96={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS97=2746,3081the atoms involved in each of the contacts you wish to calculateREFERENCE97=0.995A reference value for a given contact, by default is 0WEIGHT97=1A weight value for a given contact, by default is 1SWITCH97={RATIONAL R_0=1.214}The switching functions to use for each of the contacts in your mapATOMS98=2746,3090the atoms involved in each of the contacts you wish to calculateREFERENCE98=0.999A reference value for a given contact, by default is 0WEIGHT98=1A weight value for a given contact, by default is 1SWITCH98={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS99=2746,3097the atoms involved in each of the contacts you wish to calculateREFERENCE99=0.987A reference value for a given contact, by default is 0WEIGHT99=1A weight value for a given contact, by default is 1SWITCH99={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS100=2747,3046the atoms involved in each of the contacts you wish to calculateREFERENCE100=0.854A reference value for a given contact, by default is 0WEIGHT100=1A weight value for a given contact, by default is 1SWITCH100={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS101=2747,3070the atoms involved in each of the contacts you wish to calculateREFERENCE101=0.983A reference value for a given contact, by default is 0WEIGHT101=1A weight value for a given contact, by default is 1SWITCH101={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS102=2747,3081the atoms involved in each of the contacts you wish to calculateREFERENCE102=0.916A reference value for a given contact, by default is 0WEIGHT102=1A weight value for a given contact, by default is 1SWITCH102={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS103=2754,3046the atoms involved in each of the contacts you wish to calculateREFERENCE103=0.980A reference value for a given contact, by default is 0WEIGHT103=1A weight value for a given contact, by default is 1SWITCH103={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS104=2754,3070the atoms involved in each of the contacts you wish to calculateREFERENCE104=0.953A reference value for a given contact, by default is 0WEIGHT104=1A weight value for a given contact, by default is 1SWITCH104={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS105=2754,3081the atoms involved in each of the contacts you wish to calculateREFERENCE105=0.908A reference value for a given contact, by default is 0WEIGHT105=1A weight value for a given contact, by default is 1SWITCH105={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS106=2763,3081the atoms involved in each of the contacts you wish to calculateREFERENCE106=0.657A reference value for a given contact, by default is 0WEIGHT106=1A weight value for a given contact, by default is 1SWITCH106={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS107=2764,2210the atoms involved in each of the contacts you wish to calculateREFERENCE107=0.722A reference value for a given contact, by default is 0WEIGHT107=1A weight value for a given contact, by default is 1SWITCH107={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS108=2764,3070the atoms involved in each of the contacts you wish to calculateREFERENCE108=0.988A reference value for a given contact, by default is 0WEIGHT108=1A weight value for a given contact, by default is 1SWITCH108={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS109=2766,2210the atoms involved in each of the contacts you wish to calculateREFERENCE109=0.930A reference value for a given contact, by default is 0WEIGHT109=1A weight value for a given contact, by default is 1SWITCH109={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS110=2766,3070the atoms involved in each of the contacts you wish to calculateREFERENCE110=0.946A reference value for a given contact, by default is 0WEIGHT110=1A weight value for a given contact, by default is 1SWITCH110={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS111=2773,2210the atoms involved in each of the contacts you wish to calculateREFERENCE111=0.848A reference value for a given contact, by default is 0WEIGHT111=1A weight value for a given contact, by default is 1SWITCH111={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS112=2789,3062the atoms involved in each of the contacts you wish to calculateREFERENCE112=0.958A reference value for a given contact, by default is 0WEIGHT112=1A weight value for a given contact, by default is 1SWITCH112={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS113=2791,3062the atoms involved in each of the contacts you wish to calculateREFERENCE113=0.971A reference value for a given contact, by default is 0WEIGHT113=1A weight value for a given contact, by default is 1SWITCH113={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS114=2795,3062the atoms involved in each of the contacts you wish to calculateREFERENCE114=0.819A reference value for a given contact, by default is 0WEIGHT114=1A weight value for a given contact, by default is 1SWITCH114={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS115=2802,2829the atoms involved in each of the contacts you wish to calculateREFERENCE115=0.998A reference value for a given contact, by default is 0WEIGHT115=1A weight value for a given contact, by default is 1SWITCH115={RATIONAL R_0=1.214}The switching functions to use for each of the contacts in your mapATOMS116=2521,745the atoms involved in each of the contacts you wish to calculateREFERENCE116=0.951A reference value for a given contact, by default is 0WEIGHT116=3A weight value for a given contact, by default is 1SWITCH116={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS117=2548,2582the atoms involved in each of the contacts you wish to calculateREFERENCE117=0.311A reference value for a given contact, by default is 0WEIGHT117=1A weight value for a given contact, by default is 1SWITCH117={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS118=2552,2582the atoms involved in each of the contacts you wish to calculateREFERENCE118=0.897A reference value for a given contact, by default is 0WEIGHT118=1A weight value for a given contact, by default is 1SWITCH118={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS119=2571,2604the atoms involved in each of the contacts you wish to calculateREFERENCE119=0.529A reference value for a given contact, by default is 0WEIGHT119=1A weight value for a given contact, by default is 1SWITCH119={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS120=2581,2623the atoms involved in each of the contacts you wish to calculateREFERENCE120=0.930A reference value for a given contact, by default is 0WEIGHT120=1A weight value for a given contact, by default is 1SWITCH120={RATIONAL R_0=1.214}The switching functions to use for each of the contacts in your mapATOMS121=2603,2642the atoms involved in each of the contacts you wish to calculateREFERENCE121=0.738A reference value for a given contact, by default is 0WEIGHT121=1A weight value for a given contact, by default is 1SWITCH121={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS122=2773,2796the atoms involved in each of the contacts you wish to calculateREFERENCE122=0.597A reference value for a given contact, by default is 0WEIGHT122=1A weight value for a given contact, by default is 1SWITCH122={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS123=834,912the atoms involved in each of the contacts you wish to calculateREFERENCE123=0.766A reference value for a given contact, by default is 0WEIGHT123=1A weight value for a given contact, by default is 1SWITCH123={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS124=838,912the atoms involved in each of the contacts you wish to calculateREFERENCE124=0.532A reference value for a given contact, by default is 0WEIGHT124=1A weight value for a given contact, by default is 1SWITCH124={RATIONAL R_0=0.526}The switching functions to use for each of the contacts in your mapATOMS125=838,1348the atoms involved in each of the contacts you wish to calculateREFERENCE125=0.920A reference value for a given contact, by default is 0WEIGHT125=1A weight value for a given contact, by default is 1SWITCH125={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS126=847,912the atoms involved in each of the contacts you wish to calculateREFERENCE126=0.189A reference value for a given contact, by default is 0WEIGHT126=1A weight value for a given contact, by default is 1SWITCH126={RATIONAL R_0=0.526}The switching functions to use for each of the contacts in your mapATOMS127=848,897the atoms involved in each of the contacts you wish to calculateREFERENCE127=0.430A reference value for a given contact, by default is 0WEIGHT127=1A weight value for a given contact, by default is 1SWITCH127={RATIONAL R_0=0.526}The switching functions to use for each of the contacts in your mapATOMS128=848,912the atoms involved in each of the contacts you wish to calculateREFERENCE128=0.848A reference value for a given contact, by default is 0WEIGHT128=1A weight value for a given contact, by default is 1SWITCH128={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS129=858,905the atoms involved in each of the contacts you wish to calculateREFERENCE129=0.997A reference value for a given contact, by default is 0WEIGHT129=1A weight value for a given contact, by default is 1SWITCH129={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS130=858,912the atoms involved in each of the contacts you wish to calculateREFERENCE130=0.983A reference value for a given contact, by default is 0WEIGHT130=1A weight value for a given contact, by default is 1SWITCH130={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS131=859,912the atoms involved in each of the contacts you wish to calculateREFERENCE131=0.878A reference value for a given contact, by default is 0WEIGHT131=1A weight value for a given contact, by default is 1SWITCH131={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS132=863,905the atoms involved in each of the contacts you wish to calculateREFERENCE132=0.788A reference value for a given contact, by default is 0WEIGHT132=1A weight value for a given contact, by default is 1SWITCH132={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS133=863,912the atoms involved in each of the contacts you wish to calculateREFERENCE133=0.502A reference value for a given contact, by default is 0WEIGHT133=1A weight value for a given contact, by default is 1SWITCH133={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS134=863,919the atoms involved in each of the contacts you wish to calculateREFERENCE134=0.707A reference value for a given contact, by default is 0WEIGHT134=1A weight value for a given contact, by default is 1SWITCH134={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS135=872,905the atoms involved in each of the contacts you wish to calculateREFERENCE135=0.990A reference value for a given contact, by default is 0WEIGHT135=1A weight value for a given contact, by default is 1SWITCH135={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS136=872,912the atoms involved in each of the contacts you wish to calculateREFERENCE136=0.778A reference value for a given contact, by default is 0WEIGHT136=1A weight value for a given contact, by default is 1SWITCH136={RATIONAL R_0=0.526}The switching functions to use for each of the contacts in your mapATOMS137=872,919the atoms involved in each of the contacts you wish to calculateREFERENCE137=0.960A reference value for a given contact, by default is 0WEIGHT137=1A weight value for a given contact, by default is 1SWITCH137={RATIONAL R_0=0.526}The switching functions to use for each of the contacts in your mapATOMS138=895,773the atoms involved in each of the contacts you wish to calculateREFERENCE138=0.530A reference value for a given contact, by default is 0WEIGHT138=1A weight value for a given contact, by default is 1SWITCH138={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS139=897,773the atoms involved in each of the contacts you wish to calculateREFERENCE139=0.927A reference value for a given contact, by default is 0WEIGHT139=1A weight value for a given contact, by default is 1SWITCH139={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS140=904,773the atoms involved in each of the contacts you wish to calculateREFERENCE140=0.639A reference value for a given contact, by default is 0WEIGHT140=1A weight value for a given contact, by default is 1SWITCH140={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS141=905,838the atoms involved in each of the contacts you wish to calculateREFERENCE141=0.922A reference value for a given contact, by default is 0WEIGHT141=1A weight value for a given contact, by default is 1SWITCH141={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS142=912,873the atoms involved in each of the contacts you wish to calculateREFERENCE142=0.746A reference value for a given contact, by default is 0WEIGHT142=1A weight value for a given contact, by default is 1SWITCH142={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS143=918,859the atoms involved in each of the contacts you wish to calculateREFERENCE143=0.631A reference value for a given contact, by default is 0WEIGHT143=1A weight value for a given contact, by default is 1SWITCH143={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS144=935,872the atoms involved in each of the contacts you wish to calculateREFERENCE144=0.610A reference value for a given contact, by default is 0WEIGHT144=1A weight value for a given contact, by default is 1SWITCH144={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS145=935,894the atoms involved in each of the contacts you wish to calculateREFERENCE145=0.458A reference value for a given contact, by default is 0WEIGHT145=1A weight value for a given contact, by default is 1SWITCH145={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS146=951,378the atoms involved in each of the contacts you wish to calculateREFERENCE146=0.941A reference value for a given contact, by default is 0WEIGHT146=1A weight value for a given contact, by default is 1SWITCH146={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS147=966,1396the atoms involved in each of the contacts you wish to calculateREFERENCE147=0.989A reference value for a given contact, by default is 0WEIGHT147=1A weight value for a given contact, by default is 1SWITCH147={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS148=966,1403the atoms involved in each of the contacts you wish to calculateREFERENCE148=0.983A reference value for a given contact, by default is 0WEIGHT148=1A weight value for a given contact, by default is 1SWITCH148={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS149=982,1367the 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=0.870}The switching functions to use for each of the contacts in your mapATOMS150=1006,2545the atoms involved in each of the contacts you wish to calculateREFERENCE150=0.980A reference value for a given contact, by default is 0WEIGHT150=1A weight value for a given contact, by default is 1SWITCH150={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS151=1016,745the atoms involved in each of the contacts you wish to calculateREFERENCE151=0.993A reference value for a given contact, by default is 0WEIGHT151=3A weight value for a given contact, by default is 1SWITCH151={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS152=1016,2545the atoms involved in each of the contacts you wish to calculateREFERENCE152=0.911A reference value for a given contact, by default is 0WEIGHT152=1A weight value for a given contact, by default is 1SWITCH152={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS153=1038,2611the atoms involved in each of the contacts you wish to calculateREFERENCE153=0.927A reference value for a given contact, by default is 0WEIGHT153=1A weight value for a given contact, by default is 1SWITCH153={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS154=1051,2611the atoms involved in each of the contacts you wish to calculateREFERENCE154=0.891A reference value for a given contact, by default is 0WEIGHT154=1A weight value for a given contact, by default is 1SWITCH154={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS155=1052,2581the atoms involved in each of the contacts you wish to calculateREFERENCE155=0.948A reference value for a given contact, by default is 0WEIGHT155=1A weight value for a given contact, by default is 1SWITCH155={RATIONAL R_0=1.214}The switching functions to use for each of the contacts in your mapATOMS156=1078,1199the atoms involved in each of the contacts you wish to calculateREFERENCE156=0.679A reference value for a given contact, by default is 0WEIGHT156=1A weight value for a given contact, by default is 1SWITCH156={RATIONAL R_0=0.526}The switching functions to use for each of the contacts in your mapATOMS157=1078,1205the atoms involved in each of the contacts you wish to calculateREFERENCE157=0.964A reference value for a given contact, by default is 0WEIGHT157=1A weight value for a given contact, by default is 1SWITCH157={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS158=1078,1229the atoms involved in each of the contacts you wish to calculateREFERENCE158=0.748A reference value for a given contact, by default is 0WEIGHT158=1A weight value for a given contact, by default is 1SWITCH158={RATIONAL R_0=0.526}The switching functions to use for each of the contacts in your mapATOMS159=1078,1438the atoms involved in each of the contacts you wish to calculateREFERENCE159=0.681A reference value for a given contact, by default is 0WEIGHT159=1A weight value for a given contact, by default is 1SWITCH159={RATIONAL R_0=0.526}The switching functions to use for each of the contacts in your mapATOMS160=838,785the atoms involved in each of the contacts you wish to calculateREFERENCE160=0.254A reference value for a given contact, by default is 0WEIGHT160=1A weight value for a given contact, by default is 1SWITCH160={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS161=912,1337the atoms involved in each of the contacts you wish to calculateREFERENCE161=0.809A reference value for a given contact, by default is 0WEIGHT161=1A weight value for a given contact, by default is 1SWITCH161={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS162=1078,1206the atoms involved in each of the contacts you wish to calculateREFERENCE162=0.985A reference value for a given contact, by default is 0WEIGHT162=1A weight value for a given contact, by default is 1SWITCH162={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapLABEL=cmap_activea label for the action so that its output can be referenced in the input to other actionsCMDIST... CONTACTMAP # --- End of included input ---calculate the distance with respect to the provided reference contact map
# Distance form inactive cmap The CONTACTMAP action with label cmap_active calculates the following quantities:
Quantity Description cmap_active.contact By not using SUM or CMDIST each contact will be stored in a component INCLUDEIncludes an external input file, similar to #include in C preprocessor. More details. Show included fileFILE=cmap_inactive.dat # The command: # INCLUDE FILE=cmap_inactive.dat # ensures PLUMED loads the contents of the file called cmap_inactive.dat # The contents of this file are shown below (click the red comment to hide them). The INCLUDE action with label cmap_inactive.dat calculates somethingfile to be includedCONTACTMAP...Calculate the distances between a number of pairs of atoms and transform each distance by a switching function. More detailsATOMS1=2514,1016the atoms involved in each of the contacts you wish to calculateREFERENCE1=0.169A reference value for a given contact, by default is 0WEIGHT1=1A weight value for a given contact, by default is 1SWITCH1={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS2=2521,1016the atoms involved in each of the contacts you wish to calculateREFERENCE2=0.055A reference value for a given contact, by default is 0WEIGHT2=3A weight value for a given contact, by default is 1SWITCH2={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS3=2521,2546the atoms involved in each of the contacts you wish to calculateREFERENCE3=0.106A reference value for a given contact, by default is 0WEIGHT3=1A weight value for a given contact, by default is 1SWITCH3={RATIONAL R_0=0.526}The switching functions to use for each of the contacts in your mapATOMS4=2521,2548the atoms involved in each of the contacts you wish to calculateREFERENCE4=0.279A reference value for a given contact, by default is 0WEIGHT4=1A weight value for a given contact, by default is 1SWITCH4={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS5=2525,1016the atoms involved in each of the contacts you wish to calculateREFERENCE5=0.211A reference value for a given contact, by default is 0WEIGHT5=1A weight value for a given contact, by default is 1SWITCH5={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS6=2526,1020the atoms involved in each of the contacts you wish to calculateREFERENCE6=0.116A reference value for a given contact, by default is 0WEIGHT6=1A weight value for a given contact, by default is 1SWITCH6={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS7=2526,1056the atoms involved in each of the contacts you wish to calculateREFERENCE7=0.227A reference value for a given contact, by default is 0WEIGHT7=1A weight value for a given contact, by default is 1SWITCH7={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS8=2533,1020the atoms involved in each of the contacts you wish to calculateREFERENCE8=0.298A reference value for a given contact, by default is 0WEIGHT8=1A weight value for a given contact, by default is 1SWITCH8={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS9=2533,1056the atoms involved in each of the contacts you wish to calculateREFERENCE9=0.095A reference value for a given contact, by default is 0WEIGHT9=1A weight value for a given contact, by default is 1SWITCH9={RATIONAL R_0=0.526}The switching functions to use for each of the contacts in your mapATOMS10=2533,2581the atoms involved in each of the contacts you wish to calculateREFERENCE10=0.258A reference value for a given contact, by default is 0WEIGHT10=1A weight value for a given contact, by default is 1SWITCH10={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS11=2545,1056the atoms involved in each of the contacts you wish to calculateREFERENCE11=0.250A reference value for a given contact, by default is 0WEIGHT11=1A weight value for a given contact, by default is 1SWITCH11={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS12=2545,2574the atoms involved in each of the contacts you wish to calculateREFERENCE12=0.902A reference value for a given contact, by default is 0WEIGHT12=1A weight value for a given contact, by default is 1SWITCH12={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS13=2546,1016the atoms involved in each of the contacts you wish to calculateREFERENCE13=0.799A reference value for a given contact, by default is 0WEIGHT13=1A weight value for a given contact, by default is 1SWITCH13={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS14=2553,2598the atoms involved in each of the contacts you wish to calculateREFERENCE14=0.022A reference value for a given contact, by default is 0WEIGHT14=1A weight value for a given contact, by default is 1SWITCH14={RATIONAL R_0=0.526}The switching functions to use for each of the contacts in your mapATOMS15=2560,2194the atoms involved in each of the contacts you wish to calculateREFERENCE15=0.309A reference value for a given contact, by default is 0WEIGHT15=1A weight value for a given contact, by default is 1SWITCH15={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS16=2560,2210the atoms involved in each of the contacts you wish to calculateREFERENCE16=0.051A reference value for a given contact, by default is 0WEIGHT16=1A weight value for a given contact, by default is 1SWITCH16={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS17=2560,2218the atoms involved in each of the contacts you wish to calculateREFERENCE17=0.101A reference value for a given contact, by default is 0WEIGHT17=1A weight value for a given contact, by default is 1SWITCH17={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS18=2560,2219the atoms involved in each of the contacts you wish to calculateREFERENCE18=0.189A reference value for a given contact, by default is 0WEIGHT18=1A weight value for a given contact, by default is 1SWITCH18={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS19=2560,2226the atoms involved in each of the contacts you wish to calculateREFERENCE19=0.250A reference value for a given contact, by default is 0WEIGHT19=1A weight value for a given contact, by default is 1SWITCH19={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS20=2560,2598the atoms involved in each of the contacts you wish to calculateREFERENCE20=0.024A reference value for a given contact, by default is 0WEIGHT20=1A weight value for a given contact, by default is 1SWITCH20={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS21=2571,2210the atoms involved in each of the contacts you wish to calculateREFERENCE21=0.213A reference value for a given contact, by default is 0WEIGHT21=1A weight value for a given contact, by default is 1SWITCH21={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS22=2571,2598the atoms involved in each of the contacts you wish to calculateREFERENCE22=0.326A reference value for a given contact, by default is 0WEIGHT22=1A weight value for a given contact, by default is 1SWITCH22={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS23=2572,1056the atoms involved in each of the contacts you wish to calculateREFERENCE23=0.045A reference value for a given contact, by default is 0WEIGHT23=1A weight value for a given contact, by default is 1SWITCH23={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS24=2572,2150the atoms involved in each of the contacts you wish to calculateREFERENCE24=0.007A reference value for a given contact, by default is 0WEIGHT24=1A weight value for a given contact, by default is 1SWITCH24={RATIONAL R_0=0.526}The switching functions to use for each of the contacts in your mapATOMS25=2574,1056the atoms involved in each of the contacts you wish to calculateREFERENCE25=0.107A reference value for a given contact, by default is 0WEIGHT25=1A weight value for a given contact, by default is 1SWITCH25={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS26=2574,2150the atoms involved in each of the contacts you wish to calculateREFERENCE26=0.106A reference value for a given contact, by default is 0WEIGHT26=1A weight value for a given contact, by default is 1SWITCH26={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS27=2574,2177the atoms involved in each of the contacts you wish to calculateREFERENCE27=0.731A reference value for a given contact, by default is 0WEIGHT27=1A weight value for a given contact, by default is 1SWITCH27={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS28=2581,1056the atoms involved in each of the contacts you wish to calculateREFERENCE28=0.088A reference value for a given contact, by default is 0WEIGHT28=1A weight value for a given contact, by default is 1SWITCH28={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS29=2581,2150the atoms involved in each of the contacts you wish to calculateREFERENCE29=0.004A reference value for a given contact, by default is 0WEIGHT29=1A weight value for a given contact, by default is 1SWITCH29={RATIONAL R_0=0.526}The switching functions to use for each of the contacts in your mapATOMS30=2582,2142the atoms involved in each of the contacts you wish to calculateREFERENCE30=0.123A reference value for a given contact, by default is 0WEIGHT30=1A weight value for a given contact, by default is 1SWITCH30={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS31=2582,2150the atoms involved in each of the contacts you wish to calculateREFERENCE31=0.191A reference value for a given contact, by default is 0WEIGHT31=1A weight value for a given contact, by default is 1SWITCH31={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS32=2582,2161the atoms involved in each of the contacts you wish to calculateREFERENCE32=0.190A reference value for a given contact, by default is 0WEIGHT32=1A weight value for a given contact, by default is 1SWITCH32={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS33=2582,2166the atoms involved in each of the contacts you wish to calculateREFERENCE33=0.232A reference value for a given contact, by default is 0WEIGHT33=1A weight value for a given contact, by default is 1SWITCH33={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS34=2582,2177the atoms involved in each of the contacts you wish to calculateREFERENCE34=0.857A reference value for a given contact, by default is 0WEIGHT34=1A weight value for a given contact, by default is 1SWITCH34={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS35=2582,2733the atoms involved in each of the contacts you wish to calculateREFERENCE35=0.045A reference value for a given contact, by default is 0WEIGHT35=1A weight value for a given contact, by default is 1SWITCH35={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS36=2598,2733the atoms involved in each of the contacts you wish to calculateREFERENCE36=0.004A reference value for a given contact, by default is 0WEIGHT36=1A weight value for a given contact, by default is 1SWITCH36={RATIONAL R_0=0.526}The switching functions to use for each of the contacts in your mapATOMS37=2603,2143the atoms involved in each of the contacts you wish to calculateREFERENCE37=0.057A reference value for a given contact, by default is 0WEIGHT37=1A weight value for a given contact, by default is 1SWITCH37={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS38=2603,2150the atoms involved in each of the contacts you wish to calculateREFERENCE38=0.087A reference value for a given contact, by default is 0WEIGHT38=1A weight value for a given contact, by default is 1SWITCH38={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS39=2603,2162the atoms involved in each of the contacts you wish to calculateREFERENCE39=0.179A reference value for a given contact, by default is 0WEIGHT39=1A weight value for a given contact, by default is 1SWITCH39={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS40=2603,2166the atoms involved in each of the contacts you wish to calculateREFERENCE40=0.065A reference value for a given contact, by default is 0WEIGHT40=1A weight value for a given contact, by default is 1SWITCH40={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS41=2604,2142the atoms involved in each of the contacts you wish to calculateREFERENCE41=0.003A reference value for a given contact, by default is 0WEIGHT41=1A weight value for a given contact, by default is 1SWITCH41={RATIONAL R_0=0.526}The switching functions to use for each of the contacts in your mapATOMS42=2604,2150the atoms involved in each of the contacts you wish to calculateREFERENCE42=0.035A reference value for a given contact, by default is 0WEIGHT42=1A weight value for a given contact, by default is 1SWITCH42={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS43=2611,2110the atoms involved in each of the contacts you wish to calculateREFERENCE43=0.292A reference value for a given contact, by default is 0WEIGHT43=1A weight value for a given contact, by default is 1SWITCH43={RATIONAL R_0=1.214}The switching functions to use for each of the contacts in your mapATOMS44=2611,2142the atoms involved in each of the contacts you wish to calculateREFERENCE44=0.038A reference value for a given contact, by default is 0WEIGHT44=1A weight value for a given contact, by default is 1SWITCH44={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS45=2611,2150the atoms involved in each of the contacts you wish to calculateREFERENCE45=0.101A reference value for a given contact, by default is 0WEIGHT45=1A weight value for a given contact, by default is 1SWITCH45={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS46=2622,2150the atoms involved in each of the contacts you wish to calculateREFERENCE46=0.029A reference value for a given contact, by default is 0WEIGHT46=1A weight value for a given contact, by default is 1SWITCH46={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS47=2623,2142the atoms involved in each of the contacts you wish to calculateREFERENCE47=0.024A reference value for a given contact, by default is 0WEIGHT47=1A weight value for a given contact, by default is 1SWITCH47={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS48=2623,2166the atoms involved in each of the contacts you wish to calculateREFERENCE48=0.091A reference value for a given contact, by default is 0WEIGHT48=1A weight value for a given contact, by default is 1SWITCH48={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS49=2623,2688the atoms involved in each of the contacts you wish to calculateREFERENCE49=0.727A reference value for a given contact, by default is 0WEIGHT49=1A weight value for a given contact, by default is 1SWITCH49={RATIONAL R_0=1.214}The switching functions to use for each of the contacts in your mapATOMS50=2623,2710the atoms involved in each of the contacts you wish to calculateREFERENCE50=0.139A reference value for a given contact, by default is 0WEIGHT50=1A weight value for a given contact, by default is 1SWITCH50={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS51=2623,2725the atoms involved in each of the contacts you wish to calculateREFERENCE51=0.017A reference value for a given contact, by default is 0WEIGHT51=1A weight value for a given contact, by default is 1SWITCH51={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS52=2630,2142the atoms involved in each of the contacts you wish to calculateREFERENCE52=0.012A reference value for a given contact, by default is 0WEIGHT52=1A weight value for a given contact, by default is 1SWITCH52={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS53=2630,2143the atoms involved in each of the contacts you wish to calculateREFERENCE53=0.013A reference value for a given contact, by default is 0WEIGHT53=1A weight value for a given contact, by default is 1SWITCH53={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS54=2630,2162the atoms involved in each of the contacts you wish to calculateREFERENCE54=0.109A reference value for a given contact, by default is 0WEIGHT54=1A weight value for a given contact, by default is 1SWITCH54={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS55=2630,2166the atoms involved in each of the contacts you wish to calculateREFERENCE55=0.133A reference value for a given contact, by default is 0WEIGHT55=1A weight value for a given contact, by default is 1SWITCH55={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS56=2630,2688the atoms involved in each of the contacts you wish to calculateREFERENCE56=0.335A reference value for a given contact, by default is 0WEIGHT56=1A weight value for a given contact, by default is 1SWITCH56={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS57=2630,2710the atoms involved in each of the contacts you wish to calculateREFERENCE57=0.033A reference value for a given contact, by default is 0WEIGHT57=1A weight value for a given contact, by default is 1SWITCH57={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS58=2630,2711the atoms involved in each of the contacts you wish to calculateREFERENCE58=0.113A reference value for a given contact, by default is 0WEIGHT58=1A weight value for a given contact, by default is 1SWITCH58={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS59=2630,2725the atoms involved in each of the contacts you wish to calculateREFERENCE59=0.042A reference value for a given contact, by default is 0WEIGHT59=1A weight value for a given contact, by default is 1SWITCH59={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS60=2630,2726the atoms involved in each of the contacts you wish to calculateREFERENCE60=0.089A reference value for a given contact, by default is 0WEIGHT60=1A weight value for a given contact, by default is 1SWITCH60={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS61=2630,3110the atoms involved in each of the contacts you wish to calculateREFERENCE61=0.008A reference value for a given contact, by default is 0WEIGHT61=1A weight value for a given contact, by default is 1SWITCH61={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS62=2641,2143the atoms involved in each of the contacts you wish to calculateREFERENCE62=0.012A reference value for a given contact, by default is 0WEIGHT62=1A weight value for a given contact, by default is 1SWITCH62={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS63=2641,2162the atoms involved in each of the contacts you wish to calculateREFERENCE63=0.037A reference value for a given contact, by default is 0WEIGHT63=1A weight value for a given contact, by default is 1SWITCH63={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS64=2649,2134the atoms involved in each of the contacts you wish to calculateREFERENCE64=0.006A reference value for a given contact, by default is 0WEIGHT64=1A weight value for a given contact, by default is 1SWITCH64={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS65=2651,2134the atoms involved in each of the contacts you wish to calculateREFERENCE65=0.007A reference value for a given contact, by default is 0WEIGHT65=1A weight value for a given contact, by default is 1SWITCH65={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS66=2658,2134the atoms involved in each of the contacts you wish to calculateREFERENCE66=0.008A reference value for a given contact, by default is 0WEIGHT66=1A weight value for a given contact, by default is 1SWITCH66={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS67=2669,2689the atoms involved in each of the contacts you wish to calculateREFERENCE67=0.795A reference value for a given contact, by default is 0WEIGHT67=1A weight value for a given contact, by default is 1SWITCH67={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS68=2674,2630the atoms involved in each of the contacts you wish to calculateREFERENCE68=0.489A reference value for a given contact, by default is 0WEIGHT68=1A weight value for a given contact, by default is 1SWITCH68={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS69=2684,2630the atoms involved in each of the contacts you wish to calculateREFERENCE69=0.229A reference value for a given contact, by default is 0WEIGHT69=1A weight value for a given contact, by default is 1SWITCH69={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS70=2684,2725the atoms involved in each of the contacts you wish to calculateREFERENCE70=0.931A reference value for a given contact, by default is 0WEIGHT70=1A weight value for a given contact, by default is 1SWITCH70={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS71=2689,3110the atoms involved in each of the contacts you wish to calculateREFERENCE71=0.303A reference value for a given contact, by default is 0WEIGHT71=1A weight value for a given contact, by default is 1SWITCH71={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS72=2689,3115the atoms involved in each of the contacts you wish to calculateREFERENCE72=0.032A reference value for a given contact, by default is 0WEIGHT72=1A weight value for a given contact, by default is 1SWITCH72={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS73=2705,2673the atoms involved in each of the contacts you wish to calculateREFERENCE73=0.246A reference value for a given contact, by default is 0WEIGHT73=1A weight value for a given contact, by default is 1SWITCH73={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS74=2710,3115the atoms involved in each of the contacts you wish to calculateREFERENCE74=0.017A reference value for a given contact, by default is 0WEIGHT74=1A weight value for a given contact, by default is 1SWITCH74={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS75=2711,3110the atoms involved in each of the contacts you wish to calculateREFERENCE75=0.042A reference value for a given contact, by default is 0WEIGHT75=1A weight value for a given contact, by default is 1SWITCH75={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS76=2721,3090the atoms involved in each of the contacts you wish to calculateREFERENCE76=0.001A reference value for a given contact, by default is 0WEIGHT76=1A weight value for a given contact, by default is 1SWITCH76={RATIONAL R_0=0.526}The switching functions to use for each of the contacts in your mapATOMS77=2721,3110the atoms involved in each of the contacts you wish to calculateREFERENCE77=0.008A reference value for a given contact, by default is 0WEIGHT77=1A weight value for a given contact, by default is 1SWITCH77={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS78=2725,3090the atoms involved in each of the contacts you wish to calculateREFERENCE78=0.085A reference value for a given contact, by default is 0WEIGHT78=1A weight value for a given contact, by default is 1SWITCH78={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS79=2726,2210the atoms involved in each of the contacts you wish to calculateREFERENCE79=0.012A reference value for a given contact, by default is 0WEIGHT79=1A weight value for a given contact, by default is 1SWITCH79={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS80=2726,3070the atoms involved in each of the contacts you wish to calculateREFERENCE80=0.705A reference value for a given contact, by default is 0WEIGHT80=1A weight value for a given contact, by default is 1SWITCH80={RATIONAL R_0=1.214}The switching functions to use for each of the contacts in your mapATOMS81=2726,3081the atoms involved in each of the contacts you wish to calculateREFERENCE81=0.058A reference value for a given contact, by default is 0WEIGHT81=1A weight value for a given contact, by default is 1SWITCH81={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS82=2726,3089the atoms involved in each of the contacts you wish to calculateREFERENCE82=0.046A reference value for a given contact, by default is 0WEIGHT82=1A weight value for a given contact, by default is 1SWITCH82={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS83=2726,3097the atoms involved in each of the contacts you wish to calculateREFERENCE83=0.373A reference value for a given contact, by default is 0WEIGHT83=1A weight value for a given contact, by default is 1SWITCH83={RATIONAL R_0=1.214}The switching functions to use for each of the contacts in your mapATOMS84=2726,3110the atoms involved in each of the contacts you wish to calculateREFERENCE84=0.079A reference value for a given contact, by default is 0WEIGHT84=1A weight value for a given contact, by default is 1SWITCH84={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS85=2733,2210the atoms involved in each of the contacts you wish to calculateREFERENCE85=0.131A reference value for a given contact, by default is 0WEIGHT85=1A weight value for a given contact, by default is 1SWITCH85={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS86=2733,2630the atoms involved in each of the contacts you wish to calculateREFERENCE86=0.570A reference value for a given contact, by default is 0WEIGHT86=1A weight value for a given contact, by default is 1SWITCH86={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS87=2733,3070the atoms involved in each of the contacts you wish to calculateREFERENCE87=0.503A reference value for a given contact, by default is 0WEIGHT87=1A weight value for a given contact, by default is 1SWITCH87={RATIONAL R_0=1.214}The switching functions to use for each of the contacts in your mapATOMS88=2733,3071the atoms involved in each of the contacts you wish to calculateREFERENCE88=0.051A reference value for a given contact, by default is 0WEIGHT88=1A weight value for a given contact, by default is 1SWITCH88={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS89=2733,3081the atoms involved in each of the contacts you wish to calculateREFERENCE89=0.024A reference value for a given contact, by default is 0WEIGHT89=1A weight value for a given contact, by default is 1SWITCH89={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS90=2733,3089the atoms involved in each of the contacts you wish to calculateREFERENCE90=0.028A reference value for a given contact, by default is 0WEIGHT90=1A weight value for a given contact, by default is 1SWITCH90={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS91=2733,3090the atoms involved in each of the contacts you wish to calculateREFERENCE91=0.035A reference value for a given contact, by default is 0WEIGHT91=1A weight value for a given contact, by default is 1SWITCH91={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS92=2733,3097the atoms involved in each of the contacts you wish to calculateREFERENCE92=0.017A reference value for a given contact, by default is 0WEIGHT92=1A weight value for a given contact, by default is 1SWITCH92={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS93=2733,3110the atoms involved in each of the contacts you wish to calculateREFERENCE93=0.019A reference value for a given contact, by default is 0WEIGHT93=1A weight value for a given contact, by default is 1SWITCH93={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS94=2746,2210the atoms involved in each of the contacts you wish to calculateREFERENCE94=0.014A reference value for a given contact, by default is 0WEIGHT94=1A weight value for a given contact, by default is 1SWITCH94={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS95=2746,2630the atoms involved in each of the contacts you wish to calculateREFERENCE95=0.179A reference value for a given contact, by default is 0WEIGHT95=1A weight value for a given contact, by default is 1SWITCH95={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS96=2746,3071the atoms involved in each of the contacts you wish to calculateREFERENCE96=0.347A reference value for a given contact, by default is 0WEIGHT96=1A weight value for a given contact, by default is 1SWITCH96={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS97=2746,3081the atoms involved in each of the contacts you wish to calculateREFERENCE97=0.329A reference value for a given contact, by default is 0WEIGHT97=1A weight value for a given contact, by default is 1SWITCH97={RATIONAL R_0=1.214}The switching functions to use for each of the contacts in your mapATOMS98=2746,3090the atoms involved in each of the contacts you wish to calculateREFERENCE98=0.191A reference value for a given contact, by default is 0WEIGHT98=1A weight value for a given contact, by default is 1SWITCH98={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS99=2746,3097the atoms involved in each of the contacts you wish to calculateREFERENCE99=0.115A reference value for a given contact, by default is 0WEIGHT99=1A weight value for a given contact, by default is 1SWITCH99={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS100=2747,3046the atoms involved in each of the contacts you wish to calculateREFERENCE100=0.104A reference value for a given contact, by default is 0WEIGHT100=1A weight value for a given contact, by default is 1SWITCH100={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS101=2747,3070the atoms involved in each of the contacts you wish to calculateREFERENCE101=0.126A reference value for a given contact, by default is 0WEIGHT101=1A weight value for a given contact, by default is 1SWITCH101={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS102=2747,3081the atoms involved in each of the contacts you wish to calculateREFERENCE102=0.028A reference value for a given contact, by default is 0WEIGHT102=1A weight value for a given contact, by default is 1SWITCH102={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS103=2754,3046the atoms involved in each of the contacts you wish to calculateREFERENCE103=0.349A reference value for a given contact, by default is 0WEIGHT103=1A weight value for a given contact, by default is 1SWITCH103={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS104=2754,3070the atoms involved in each of the contacts you wish to calculateREFERENCE104=0.127A reference value for a given contact, by default is 0WEIGHT104=1A weight value for a given contact, by default is 1SWITCH104={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS105=2754,3081the atoms involved in each of the contacts you wish to calculateREFERENCE105=0.009A reference value for a given contact, by default is 0WEIGHT105=1A weight value for a given contact, by default is 1SWITCH105={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS106=2763,3081the atoms involved in each of the contacts you wish to calculateREFERENCE106=0.011A reference value for a given contact, by default is 0WEIGHT106=1A weight value for a given contact, by default is 1SWITCH106={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS107=2764,2210the atoms involved in each of the contacts you wish to calculateREFERENCE107=0.006A reference value for a given contact, by default is 0WEIGHT107=1A weight value for a given contact, by default is 1SWITCH107={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS108=2764,3070the atoms involved in each of the contacts you wish to calculateREFERENCE108=0.025A reference value for a given contact, by default is 0WEIGHT108=1A weight value for a given contact, by default is 1SWITCH108={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS109=2766,2210the atoms involved in each of the contacts you wish to calculateREFERENCE109=0.020A reference value for a given contact, by default is 0WEIGHT109=1A weight value for a given contact, by default is 1SWITCH109={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS110=2766,3070the atoms involved in each of the contacts you wish to calculateREFERENCE110=0.017A reference value for a given contact, by default is 0WEIGHT110=1A weight value for a given contact, by default is 1SWITCH110={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS111=2773,2210the atoms involved in each of the contacts you wish to calculateREFERENCE111=0.034A reference value for a given contact, by default is 0WEIGHT111=1A weight value for a given contact, by default is 1SWITCH111={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS112=2789,3062the atoms involved in each of the contacts you wish to calculateREFERENCE112=0.083A reference value for a given contact, by default is 0WEIGHT112=1A weight value for a given contact, by default is 1SWITCH112={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS113=2791,3062the atoms involved in each of the contacts you wish to calculateREFERENCE113=0.091A reference value for a given contact, by default is 0WEIGHT113=1A weight value for a given contact, by default is 1SWITCH113={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS114=2795,3062the atoms involved in each of the contacts you wish to calculateREFERENCE114=0.223A reference value for a given contact, by default is 0WEIGHT114=1A weight value for a given contact, by default is 1SWITCH114={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS115=2802,2829the atoms involved in each of the contacts you wish to calculateREFERENCE115=0.954A reference value for a given contact, by default is 0WEIGHT115=1A weight value for a given contact, by default is 1SWITCH115={RATIONAL R_0=1.214}The switching functions to use for each of the contacts in your mapATOMS116=2521,745the atoms involved in each of the contacts you wish to calculateREFERENCE116=0.999A reference value for a given contact, by default is 0WEIGHT116=3A weight value for a given contact, by default is 1SWITCH116={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS117=2548,2582the atoms involved in each of the contacts you wish to calculateREFERENCE117=0.905A reference value for a given contact, by default is 0WEIGHT117=1A weight value for a given contact, by default is 1SWITCH117={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS118=2552,2582the atoms involved in each of the contacts you wish to calculateREFERENCE118=1.000A reference value for a given contact, by default is 0WEIGHT118=1A weight value for a given contact, by default is 1SWITCH118={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS119=2571,2604the atoms involved in each of the contacts you wish to calculateREFERENCE119=0.991A reference value for a given contact, by default is 0WEIGHT119=1A weight value for a given contact, by default is 1SWITCH119={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS120=2581,2623the atoms involved in each of the contacts you wish to calculateREFERENCE120=0.999A reference value for a given contact, by default is 0WEIGHT120=1A weight value for a given contact, by default is 1SWITCH120={RATIONAL R_0=1.214}The switching functions to use for each of the contacts in your mapATOMS121=2603,2642the atoms involved in each of the contacts you wish to calculateREFERENCE121=0.999A reference value for a given contact, by default is 0WEIGHT121=1A weight value for a given contact, by default is 1SWITCH121={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS122=2773,2796the atoms involved in each of the contacts you wish to calculateREFERENCE122=0.993A reference value for a given contact, by default is 0WEIGHT122=1A weight value for a given contact, by default is 1SWITCH122={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS123=834,912the atoms involved in each of the contacts you wish to calculateREFERENCE123=0.188A reference value for a given contact, by default is 0WEIGHT123=1A weight value for a given contact, by default is 1SWITCH123={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS124=838,912the atoms involved in each of the contacts you wish to calculateREFERENCE124=0.006A reference value for a given contact, by default is 0WEIGHT124=1A weight value for a given contact, by default is 1SWITCH124={RATIONAL R_0=0.526}The switching functions to use for each of the contacts in your mapATOMS125=838,1348the atoms involved in each of the contacts you wish to calculateREFERENCE125=0.315A reference value for a given contact, by default is 0WEIGHT125=1A weight value for a given contact, by default is 1SWITCH125={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS126=847,912the atoms involved in each of the contacts you wish to calculateREFERENCE126=0.006A reference value for a given contact, by default is 0WEIGHT126=1A weight value for a given contact, by default is 1SWITCH126={RATIONAL R_0=0.526}The switching functions to use for each of the contacts in your mapATOMS127=848,897the atoms involved in each of the contacts you wish to calculateREFERENCE127=0.048A reference value for a given contact, by default is 0WEIGHT127=1A weight value for a given contact, by default is 1SWITCH127={RATIONAL R_0=0.526}The switching functions to use for each of the contacts in your mapATOMS128=848,912the atoms involved in each of the contacts you wish to calculateREFERENCE128=0.089A reference value for a given contact, by default is 0WEIGHT128=1A weight value for a given contact, by default is 1SWITCH128={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS129=858,905the atoms involved in each of the contacts you wish to calculateREFERENCE129=0.668A reference value for a given contact, by default is 0WEIGHT129=1A weight value for a given contact, by default is 1SWITCH129={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS130=858,912the atoms involved in each of the contacts you wish to calculateREFERENCE130=0.168A reference value for a given contact, by default is 0WEIGHT130=1A weight value for a given contact, by default is 1SWITCH130={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS131=859,912the atoms involved in each of the contacts you wish to calculateREFERENCE131=0.066A reference value for a given contact, by default is 0WEIGHT131=1A weight value for a given contact, by default is 1SWITCH131={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS132=863,905the atoms involved in each of the contacts you wish to calculateREFERENCE132=0.212A reference value for a given contact, by default is 0WEIGHT132=1A weight value for a given contact, by default is 1SWITCH132={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS133=863,912the atoms involved in each of the contacts you wish to calculateREFERENCE133=0.025A reference value for a given contact, by default is 0WEIGHT133=1A weight value for a given contact, by default is 1SWITCH133={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS134=863,919the atoms involved in each of the contacts you wish to calculateREFERENCE134=0.100A reference value for a given contact, by default is 0WEIGHT134=1A weight value for a given contact, by default is 1SWITCH134={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS135=872,905the atoms involved in each of the contacts you wish to calculateREFERENCE135=0.253A reference value for a given contact, by default is 0WEIGHT135=1A weight value for a given contact, by default is 1SWITCH135={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS136=872,912the atoms involved in each of the contacts you wish to calculateREFERENCE136=0.013A reference value for a given contact, by default is 0WEIGHT136=1A weight value for a given contact, by default is 1SWITCH136={RATIONAL R_0=0.526}The switching functions to use for each of the contacts in your mapATOMS137=872,919the atoms involved in each of the contacts you wish to calculateREFERENCE137=0.021A reference value for a given contact, by default is 0WEIGHT137=1A weight value for a given contact, by default is 1SWITCH137={RATIONAL R_0=0.526}The switching functions to use for each of the contacts in your mapATOMS138=895,773the atoms involved in each of the contacts you wish to calculateREFERENCE138=0.030A reference value for a given contact, by default is 0WEIGHT138=1A weight value for a given contact, by default is 1SWITCH138={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS139=897,773the atoms involved in each of the contacts you wish to calculateREFERENCE139=0.094A reference value for a given contact, by default is 0WEIGHT139=1A weight value for a given contact, by default is 1SWITCH139={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS140=904,773the atoms involved in each of the contacts you wish to calculateREFERENCE140=0.037A reference value for a given contact, by default is 0WEIGHT140=1A weight value for a given contact, by default is 1SWITCH140={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS141=905,838the atoms involved in each of the contacts you wish to calculateREFERENCE141=0.288A reference value for a given contact, by default is 0WEIGHT141=1A weight value for a given contact, by default is 1SWITCH141={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS142=912,873the atoms involved in each of the contacts you wish to calculateREFERENCE142=0.179A reference value for a given contact, by default is 0WEIGHT142=1A weight value for a given contact, by default is 1SWITCH142={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS143=918,859the atoms involved in each of the contacts you wish to calculateREFERENCE143=0.185A reference value for a given contact, by default is 0WEIGHT143=1A weight value for a given contact, by default is 1SWITCH143={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS144=935,872the atoms involved in each of the contacts you wish to calculateREFERENCE144=0.051A reference value for a given contact, by default is 0WEIGHT144=1A weight value for a given contact, by default is 1SWITCH144={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS145=935,894the atoms involved in each of the contacts you wish to calculateREFERENCE145=0.043A reference value for a given contact, by default is 0WEIGHT145=1A weight value for a given contact, by default is 1SWITCH145={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS146=951,378the atoms involved in each of the contacts you wish to calculateREFERENCE146=0.014A reference value for a given contact, by default is 0WEIGHT146=1A weight value for a given contact, by default is 1SWITCH146={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS147=966,1396the atoms involved in each of the contacts you wish to calculateREFERENCE147=0.482A reference value for a given contact, by default is 0WEIGHT147=1A weight value for a given contact, by default is 1SWITCH147={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS148=966,1403the atoms involved in each of the contacts you wish to calculateREFERENCE148=0.457A reference value for a given contact, by default is 0WEIGHT148=1A weight value for a given contact, by default is 1SWITCH148={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS149=982,1367the atoms involved in each of the contacts you wish to calculateREFERENCE149=0.348A reference value for a given contact, by default is 0WEIGHT149=1A weight value for a given contact, by default is 1SWITCH149={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS150=1006,2545the atoms involved in each of the contacts you wish to calculateREFERENCE150=0.542A reference value for a given contact, by default is 0WEIGHT150=1A weight value for a given contact, by default is 1SWITCH150={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS151=1016,745the atoms involved in each of the contacts you wish to calculateREFERENCE151=0.163A reference value for a given contact, by default is 0WEIGHT151=3A weight value for a given contact, by default is 1SWITCH151={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS152=1016,2545the atoms involved in each of the contacts you wish to calculateREFERENCE152=0.415A reference value for a given contact, by default is 0WEIGHT152=1A weight value for a given contact, by default is 1SWITCH152={RATIONAL R_0=0.870}The switching functions to use for each of the contacts in your mapATOMS153=1038,2611the atoms involved in each of the contacts you wish to calculateREFERENCE153=0.368A reference value for a given contact, by default is 0WEIGHT153=1A weight value for a given contact, by default is 1SWITCH153={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS154=1051,2611the atoms involved in each of the contacts you wish to calculateREFERENCE154=0.412A reference value for a given contact, by default is 0WEIGHT154=1A weight value for a given contact, by default is 1SWITCH154={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS155=1052,2581the atoms involved in each of the contacts you wish to calculateREFERENCE155=0.301A reference value for a given contact, by default is 0WEIGHT155=1A weight value for a given contact, by default is 1SWITCH155={RATIONAL R_0=1.214}The switching functions to use for each of the contacts in your mapATOMS156=1078,1199the atoms involved in each of the contacts you wish to calculateREFERENCE156=0.022A reference value for a given contact, by default is 0WEIGHT156=1A weight value for a given contact, by default is 1SWITCH156={RATIONAL R_0=0.526}The switching functions to use for each of the contacts in your mapATOMS157=1078,1205the atoms involved in each of the contacts you wish to calculateREFERENCE157=0.279A reference value for a given contact, by default is 0WEIGHT157=1A weight value for a given contact, by default is 1SWITCH157={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS158=1078,1229the atoms involved in each of the contacts you wish to calculateREFERENCE158=0.059A reference value for a given contact, by default is 0WEIGHT158=1A weight value for a given contact, by default is 1SWITCH158={RATIONAL R_0=0.526}The switching functions to use for each of the contacts in your mapATOMS159=1078,1438the atoms involved in each of the contacts you wish to calculateREFERENCE159=0.031A reference value for a given contact, by default is 0WEIGHT159=1A weight value for a given contact, by default is 1SWITCH159={RATIONAL R_0=0.526}The switching functions to use for each of the contacts in your mapATOMS160=838,785the atoms involved in each of the contacts you wish to calculateREFERENCE160=0.932A reference value for a given contact, by default is 0WEIGHT160=1A weight value for a given contact, by default is 1SWITCH160={RATIONAL R_0=0.698}The switching functions to use for each of the contacts in your mapATOMS161=912,1337the atoms involved in each of the contacts you wish to calculateREFERENCE161=0.993A reference value for a given contact, by default is 0WEIGHT161=1A weight value for a given contact, by default is 1SWITCH161={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapATOMS162=1078,1206the atoms involved in each of the contacts you wish to calculateREFERENCE162=0.702A reference value for a given contact, by default is 0WEIGHT162=1A weight value for a given contact, by default is 1SWITCH162={RATIONAL R_0=1.042}The switching functions to use for each of the contacts in your mapLABEL=cmap_inactivea label for the action so that its output can be referenced in the input to other actionsCMDIST... CONTACTMAP # --- End of included input ---calculate the distance with respect to the provided reference contact map
# Confine the explored space The CONTACTMAP action with label cmap_inactive calculates the following quantities:lwall:
Quantity Description cmap_inactive.contact By not using SUM or CMDIST each contact will be stored in a component LOWER_WALLSDefines a wall for the value of one or more collective variables, More detailsARG=dthe arguments on which the bias is actingAT=-1.5the positions of the wallKAPPA=4000.0 The LOWER_WALLS action with label lwall calculates the following quantities:the force constant for the walluwall:
Quantity Description lwall.bias the instantaneous value of the bias potential lwall.force2 the instantaneous value of the squared force due to this bias potential UPPER_WALLSDefines a wall for the value of one or more collective variables, More detailsARG=cmap_active,cmap_inactive,dthe arguments on which the bias is actingAT=100,100,2.5the positions of the wallKAPPA=3500.0,3500.0,4000.0the force constant for the wall
# Activate metaD in energy (Well Tempered Ensemble) # Gaussians from an initial metaD sim where the energy was biased # will be loaded to perform the second metaD in the WTE The UPPER_WALLS action with label uwall calculates the following quantities:ene:
Quantity Description uwall.bias the instantaneous value of the bias potential uwall.force2 the instantaneous value of the squared force due to this bias potential ENERGYThe ENERGY action with label ene calculates somethingCalculate the total potential energy of the simulation box. More detailsMETAD...Used to performed metadynamics on one or more collective variables. More detailsLABEL=wtea label for the action so that its output can be referenced in the input to other actionsARG=enethe input for this action is the scalar output from one or more other actionsPACE=100000000the frequency for hill additionHEIGHT=2the heights of the Gaussian hillsSIGMA=100 # Deposit a Gaussian to the potential energy every 2 nsthe widths of the Gaussian hillsFILE=HILLS_PTWEa file in which the list of added hills is storedBIASFACTOR=15use well tempered metadynamics and use this bias factorTEMP=the system temperature - this is only needed if you are doing well-tempered metadynamics@replicas:300,305,310,318,326,335,344,354,363,375,382 ... METADThis keyword specifies that different replicas have different values for this quantity. See here for more details.
# Activate metaD on the rest of the CVs The METAD action with label wte calculates the following quantities:
Quantity Description wte.bias the instantaneous value of the bias potential METAD...Used to performed metadynamics on one or more collective variables. This action has hidden defaults. More detailsLABEL=metaa label for the action so that its output can be referenced in the input to other actionsARG=cmap_active,cmap_inactive,dthe input for this action is the scalar output from one or more other actionsHEIGHT=4.0the heights of the Gaussian hillsSIGMA=0.5,0.5,0.15the widths of the Gaussian hillsPACE=500the frequency for hill additionGRID_MIN=0,0,-2the lower bounds for the gridGRID_MAX=110,110,3the upper bounds for the gridGRID_SPACING=0.25,0.25,0.075the approximate grid spacing (to be used as an alternative or together with GRID_BIN)BIASFACTOR=10use well tempered metadynamics and use this bias factorTEMP=the system temperature - this is only needed if you are doing well-tempered metadynamics@replicas:300,305,310,318,326,335,344,354,363,375,382 ... METAD The METAD action with label meta calculates the following quantities:This keyword specifies that different replicas have different values for this quantity. See here for more details.
Quantity Description meta.bias the instantaneous value of the bias potential METAD...Used to performed metadynamics on one or more collective variables. This action uses the defaults shown here. More detailsLABEL=metaa label for the action so that its output can be referenced in the input to other actionsARG=cmap_active,cmap_inactive,dthe input for this action is the scalar output from one or more other actionsHEIGHT=4.0the heights of the Gaussian hillsSIGMA=0.5,0.5,0.15the widths of the Gaussian hillsPACE=500the frequency for hill additionGRID_MIN=0,0,-2the lower bounds for the gridGRID_MAX=110,110,3the upper bounds for the gridGRID_SPACING=0.25,0.25,0.075the approximate grid spacing (to be used as an alternative or together with GRID_BIN)BIASFACTOR=10use well tempered metadynamics and use this bias factorTEMP=the system temperature - this is only needed if you are doing well-tempered metadynamics@replicas:300,305,310,318,326,335,344,354,363,375,382This keyword specifies that different replicas have different values for this quantity. See here for more details.FILE=HILLS ... METADa file in which the list of added hills is storedPrint quantities to a file. More detailsARGthe input for this action is the scalar output from one or more other actionsSTRIDE=500the frequency with which the quantities of interest should be outputFILE=COLVARthe name of the file on which to output these quantitiesFMT=%8.4fthe format that should be used to output real numbers