Project ID: plumID:19.028
Source: Lysozyme/round13/plumed.13.2rc.1.dat
Originally used with PLUMED version: 2.3
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
RESTARTActivate restart. More detailsWHOLEMOLECULESThis action is used to rebuild molecules that can become split by the periodic boundary conditions. More detailsENTITY0=1-2881the atoms that make up a molecule that you wish to align
lig:COMCalculate the center of mass for a group of atoms. More detailsATOMS=2870,2872,2874the list of atoms which are involved the virtual atom's definition
d1:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=lig,1533 d2:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=lig,1716 d3:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=lig,2285 d4:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=lig,2005 d5:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=lig,1905 d6:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=lig,2239 d7:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=lig,2424 d8:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=lig,2523the pair of atom that we are calculating the distance between
helix1:COMCalculate the center of mass for a group of atoms. More detailsATOMS=1416,1428,1452,1475,1501,1513,1533,1554,1566 helix2:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=1964,1980,1994,2005,2028,2052,2071,2094,2111 helix3:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=2176,2200,2212,2227,2239,2251,2271,2285,2308 helix4:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=2535,2559,2583,2603,2626,2642,2658,2678,2702the list of atoms which are involved the virtual atom's definition
hd12:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=helix1,helix2 hd23:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=helix2,helix3 hd34:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=helix3,helix4the pair of atom that we are calculating the distance betweenCOMBINECalculate a polynomial combination of a set of other variables. More detailsLABEL=rc1a label for the action so that its output can be referenced in the input to other actionsARG=d1,d2,d3,d4,d5,d6,d7,d8,hd12,hd23,hd34the input to this functionPOWERS=1,1,1,1,1,1,1,1,1,1,1the powers to which you are raising each of the arguments in your functionCOEFFICIENTS=0.4930809380065504,0.5058593109729893,-0.4001714129673795,0.23349420293166986,0.030037136299780397,-0.40087790689897096,0.1229390189050703,0.23125338096805748,-0.20809724216770412,-0.11136820637118663,-0.02039729281248875the coefficients of the arguments in your functionPERIODIC=NOif the output of your function is periodic then you should specify the periodicity of the functionCOMBINECalculate a polynomial combination of a set of other variables. More detailsLABEL=rc2a label for the action so that its output can be referenced in the input to other actionsARG=d1,d2,d3,d4,d5,d6,d7,d8,hd12,hd23,hd34the input to this functionPOWERS=1,1,1,1,1,1,1,1,1,1,1the powers to which you are raising each of the arguments in your functionCOEFFICIENTS=0.6523791027969725,0.39843894153595616,-0.48531942572099923,-0.07917807317470106,0.039850626498912835,-0.3037437511783076,-0.15437382551345147,-0.22403060705263078,-0.03784938171906625,-0.007286355646016722,0.06699856312142945the coefficients of the arguments in your functionPERIODIC=NOif the output of your function is periodic then you should specify the periodicity of the functionCOMMITTOR...Does a committor analysis. More detailsARG=d1the input for this action is the scalar output from one or more other actionsSTRIDE=200the frequency with which the CVs are analyzedBASIN_LL1=2.0List of lower limits for basin #BASIN_UL1=3.6 ... COMMITTORList of upper limits for basin #EXTERNALCalculate a restraint that is defined on a grid that is read during start up More detailsARG=rc1the input for this action is the scalar output from one or more other actionsFILE=static_bias.8.test.txtthe name of the file containing the external potentialLABEL=external1a label for the action so that its output can be referenced in the input to other actionsEXTERNALCalculate a restraint that is defined on a grid that is read during start up More detailsARG=rc2the input for this action is the scalar output from one or more other actionsFILE=static_bias.13.rc2.1.txtthe name of the file containing the external potentialLABEL=external2a label for the action so that its output can be referenced in the input to other actionsPrint quantities to a file. More detailsARG=d1,d2,d3,d4,d5,d6,d7,d8,hd12,hd23,hd34,rc1,rc2,external1.bias,external2.biasthe input for this action is the scalar output from one or more other actionsSTRIDE=1the frequency with which the quantities of interest should be outputFILE=benzene_Lyso_T298_13the name of the file on which to output these quantities