Project ID: plumID:21.030
Source: plumed-nest/sarc/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
#! vim:ft=plumed
#RESTART # read in ene from WTE equil
ene:ENERGYCalculate the total potential energy of the simulation box. More details
The ENERGY action with label ene calculates somethingINCLUDEIncludes an external input file, similar to #include in C preprocessor. More details. Show included fileFILE=ab.dat # The command: # INCLUDE FILE=ab.dat # ensures PLUMED loads the contents of the file called ab.dat # The contents of this file are shown below (click the red comment to hide them). #! vim:ft=plumedfile to be included
#alphaD- cis # AB The INCLUDE action with label ab.dat calculates somethingALPHABETA...Calculate the alpha beta CV More detailsATOMS1=11,4,3,1the atoms involved for each of the torsions you wish to calculateREFERENCE1=-1.57the reference values for each of the torsional anglesATOMS2=1,23,18,16the atoms involved for each of the torsions you wish to calculateREFERENCE2=-1.57the reference values for each of the torsional anglesATOMS3=16,33,28,26the atoms involved for each of the torsions you wish to calculateREFERENCE3=-1.57the reference values for each of the torsional anglesATOMS4=26,43,38,36the atoms involved for each of the torsions you wish to calculateREFERENCE4=-1.57the reference values for each of the torsional anglesATOMS5=36,53,48,46the atoms involved for each of the torsions you wish to calculateREFERENCE5=-1.57the reference values for each of the torsional anglesATOMS6=46,63,58,56the atoms involved for each of the torsions you wish to calculateREFERENCE6=-1.57the reference values for each of the torsional anglesATOMS7=56,73,68,66the atoms involved for each of the torsions you wish to calculateREFERENCE7=-1.57the reference values for each of the torsional anglesATOMS8=66,83,78,76the atoms involved for each of the torsions you wish to calculateREFERENCE8=-1.57the reference values for each of the torsional anglesATOMS9=76,93,88,86the atoms involved for each of the torsions you wish to calculateREFERENCE9=-1.57the reference values for each of the torsional anglesATOMS10=86,103,98,96the atoms involved for each of the torsions you wish to calculateREFERENCE10=-1.57the reference values for each of the torsional anglesATOMS11=96,113,108,106the atoms involved for each of the torsions you wish to calculateREFERENCE11=-1.57the reference values for each of the torsional anglesATOMS12=13,11,4,3the atoms involved for each of the torsions you wish to calculateREFERENCE12=3.14the reference values for each of the torsional anglesATOMS13=3,1,23,18the atoms involved for each of the torsions you wish to calculateREFERENCE13=3.14the reference values for each of the torsional anglesATOMS14=18,16,33,28the atoms involved for each of the torsions you wish to calculateREFERENCE14=3.14the reference values for each of the torsional anglesATOMS15=28,26,43,38the atoms involved for each of the torsions you wish to calculateREFERENCE15=3.14the reference values for each of the torsional anglesATOMS16=38,36,53,48the atoms involved for each of the torsions you wish to calculateREFERENCE16=3.14the reference values for each of the torsional anglesATOMS17=48,46,63,58the atoms involved for each of the torsions you wish to calculateREFERENCE17=3.14the reference values for each of the torsional anglesATOMS18=58,56,73,68the atoms involved for each of the torsions you wish to calculateREFERENCE18=3.14the reference values for each of the torsional anglesATOMS19=68,66,83,78the atoms involved for each of the torsions you wish to calculateREFERENCE19=3.14the reference values for each of the torsional anglesATOMS20=78,76,93,88the atoms involved for each of the torsions you wish to calculateREFERENCE20=3.14the reference values for each of the torsional anglesATOMS21=88,86,103,98the atoms involved for each of the torsions you wish to calculateREFERENCE21=3.14the reference values for each of the torsional anglesATOMS22=98,96,113,108the atoms involved for each of the torsions you wish to calculateREFERENCE22=3.14the reference values for each of the torsional anglesATOMS23=108,106,118,116the atoms involved for each of the torsions you wish to calculateREFERENCE23=3.14the reference values for each of the torsional anglesATOMS24=4,3,1,23the atoms involved for each of the torsions you wish to calculateREFERENCE24=0the reference values for each of the torsional anglesATOMS25=23,18,16,33the atoms involved for each of the torsions you wish to calculateREFERENCE25=0the reference values for each of the torsional anglesATOMS26=33,28,26,43the atoms involved for each of the torsions you wish to calculateREFERENCE26=0the reference values for each of the torsional anglesATOMS27=43,38,36,53the atoms involved for each of the torsions you wish to calculateREFERENCE27=0the reference values for each of the torsional anglesATOMS28=53,48,46,63the atoms involved for each of the torsions you wish to calculateREFERENCE28=0the reference values for each of the torsional anglesATOMS29=63,58,56,73the atoms involved for each of the torsions you wish to calculateREFERENCE29=0the reference values for each of the torsional anglesATOMS30=73,68,66,83the atoms involved for each of the torsions you wish to calculateREFERENCE30=0the reference values for each of the torsional anglesATOMS31=83,78,76,93the atoms involved for each of the torsions you wish to calculateREFERENCE31=0the reference values for each of the torsional anglesATOMS32=93,88,86,103the atoms involved for each of the torsions you wish to calculateREFERENCE32=0the reference values for each of the torsional anglesATOMS33=103,98,96,113the atoms involved for each of the torsions you wish to calculateREFERENCE33=0the reference values for each of the torsional anglesATOMS34=113,108,106,118the atoms involved for each of the torsions you wish to calculateREFERENCE34=0the reference values for each of the torsional anglesLABEL=alpha_d_minus ... ALPHABETAa label for the action so that its output can be referenced in the input to other actions
#alphaD- trans The ALPHABETA action with label alpha_d_minus calculates the following quantities:
Quantity Description alpha_d_minus.value the alpha beta CV ALPHABETA...Calculate the alpha beta CV More detailsATOMS1=11,4,3,1the atoms involved for each of the torsions you wish to calculateREFERENCE1=-1.57the reference values for each of the torsional anglesATOMS2=1,23,18,16the atoms involved for each of the torsions you wish to calculateREFERENCE2=-1.57the reference values for each of the torsional anglesATOMS3=16,33,28,26the atoms involved for each of the torsions you wish to calculateREFERENCE3=-1.57the reference values for each of the torsional anglesATOMS4=26,43,38,36the atoms involved for each of the torsions you wish to calculateREFERENCE4=-1.57the reference values for each of the torsional anglesATOMS5=36,53,48,46the atoms involved for each of the torsions you wish to calculateREFERENCE5=-1.57the reference values for each of the torsional anglesATOMS6=46,63,58,56the atoms involved for each of the torsions you wish to calculateREFERENCE6=-1.57the reference values for each of the torsional anglesATOMS7=56,73,68,66the atoms involved for each of the torsions you wish to calculateREFERENCE7=-1.57the reference values for each of the torsional anglesATOMS8=66,83,78,76the atoms involved for each of the torsions you wish to calculateREFERENCE8=-1.57the reference values for each of the torsional anglesATOMS9=76,93,88,86the atoms involved for each of the torsions you wish to calculateREFERENCE9=-1.57the reference values for each of the torsional anglesATOMS10=86,103,98,96the atoms involved for each of the torsions you wish to calculateREFERENCE10=-1.57the reference values for each of the torsional anglesATOMS11=96,113,108,106the atoms involved for each of the torsions you wish to calculateREFERENCE11=-1.57the reference values for each of the torsional anglesATOMS12=13,11,4,3the atoms involved for each of the torsions you wish to calculateREFERENCE12=3.14the reference values for each of the torsional anglesATOMS13=3,1,23,18the atoms involved for each of the torsions you wish to calculateREFERENCE13=3.14the reference values for each of the torsional anglesATOMS14=18,16,33,28the atoms involved for each of the torsions you wish to calculateREFERENCE14=3.14the reference values for each of the torsional anglesATOMS15=28,26,43,38the atoms involved for each of the torsions you wish to calculateREFERENCE15=3.14the reference values for each of the torsional anglesATOMS16=38,36,53,48the atoms involved for each of the torsions you wish to calculateREFERENCE16=3.14the reference values for each of the torsional anglesATOMS17=48,46,63,58the atoms involved for each of the torsions you wish to calculateREFERENCE17=3.14the reference values for each of the torsional anglesATOMS18=58,56,73,68the atoms involved for each of the torsions you wish to calculateREFERENCE18=3.14the reference values for each of the torsional anglesATOMS19=68,66,83,78the atoms involved for each of the torsions you wish to calculateREFERENCE19=3.14the reference values for each of the torsional anglesATOMS20=78,76,93,88the atoms involved for each of the torsions you wish to calculateREFERENCE20=3.14the reference values for each of the torsional anglesATOMS21=88,86,103,98the atoms involved for each of the torsions you wish to calculateREFERENCE21=3.14the reference values for each of the torsional anglesATOMS22=98,96,113,108the atoms involved for each of the torsions you wish to calculateREFERENCE22=3.14the reference values for each of the torsional anglesATOMS23=108,106,118,116the atoms involved for each of the torsions you wish to calculateREFERENCE23=3.14the reference values for each of the torsional anglesATOMS24=4,3,1,23the atoms involved for each of the torsions you wish to calculateREFERENCE24=3.14the reference values for each of the torsional anglesATOMS25=23,18,16,33the atoms involved for each of the torsions you wish to calculateREFERENCE25=3.14the reference values for each of the torsional anglesATOMS26=33,28,26,43the atoms involved for each of the torsions you wish to calculateREFERENCE26=3.14the reference values for each of the torsional anglesATOMS27=43,38,36,53the atoms involved for each of the torsions you wish to calculateREFERENCE27=3.14the reference values for each of the torsional anglesATOMS28=53,48,46,63the atoms involved for each of the torsions you wish to calculateREFERENCE28=3.14the reference values for each of the torsional anglesATOMS29=63,58,56,73the atoms involved for each of the torsions you wish to calculateREFERENCE29=3.14the reference values for each of the torsional anglesATOMS30=73,68,66,83the atoms involved for each of the torsions you wish to calculateREFERENCE30=3.14the reference values for each of the torsional anglesATOMS31=83,78,76,93the atoms involved for each of the torsions you wish to calculateREFERENCE31=3.14the reference values for each of the torsional anglesATOMS32=93,88,86,103the atoms involved for each of the torsions you wish to calculateREFERENCE32=3.14the reference values for each of the torsional anglesATOMS33=103,98,96,113the atoms involved for each of the torsions you wish to calculateREFERENCE33=3.14the reference values for each of the torsional anglesATOMS34=113,108,106,118the atoms involved for each of the torsions you wish to calculateREFERENCE34=3.14the reference values for each of the torsional anglesLABEL=alpha_d_minus_trans ... ALPHABETAa label for the action so that its output can be referenced in the input to other actions
#alphaD+ cis The ALPHABETA action with label alpha_d_minus_trans calculates the following quantities:
Quantity Description alpha_d_minus_trans.value the alpha beta CV ALPHABETA...Calculate the alpha beta CV More detailsATOMS1=11,4,3,1the atoms involved for each of the torsions you wish to calculateREFERENCE1=1.57the reference values for each of the torsional anglesATOMS2=1,23,18,16the atoms involved for each of the torsions you wish to calculateREFERENCE2=1.57the reference values for each of the torsional anglesATOMS3=16,33,28,26the atoms involved for each of the torsions you wish to calculateREFERENCE3=1.57the reference values for each of the torsional anglesATOMS4=26,43,38,36the atoms involved for each of the torsions you wish to calculateREFERENCE4=1.57the reference values for each of the torsional anglesATOMS5=36,53,48,46the atoms involved for each of the torsions you wish to calculateREFERENCE5=1.57the reference values for each of the torsional anglesATOMS6=46,63,58,56the atoms involved for each of the torsions you wish to calculateREFERENCE6=1.57the reference values for each of the torsional anglesATOMS7=56,73,68,66the atoms involved for each of the torsions you wish to calculateREFERENCE7=1.57the reference values for each of the torsional anglesATOMS8=66,83,78,76the atoms involved for each of the torsions you wish to calculateREFERENCE8=1.57the reference values for each of the torsional anglesATOMS9=76,93,88,86the atoms involved for each of the torsions you wish to calculateREFERENCE9=1.57the reference values for each of the torsional anglesATOMS10=86,103,98,96the atoms involved for each of the torsions you wish to calculateREFERENCE10=1.57the reference values for each of the torsional anglesATOMS11=96,113,108,106the atoms involved for each of the torsions you wish to calculateREFERENCE11=1.57the reference values for each of the torsional anglesATOMS12=13,11,4,3the atoms involved for each of the torsions you wish to calculateREFERENCE12=3.14the reference values for each of the torsional anglesATOMS13=3,1,23,18the atoms involved for each of the torsions you wish to calculateREFERENCE13=3.14the reference values for each of the torsional anglesATOMS14=18,16,33,28the atoms involved for each of the torsions you wish to calculateREFERENCE14=3.14the reference values for each of the torsional anglesATOMS15=28,26,43,38the atoms involved for each of the torsions you wish to calculateREFERENCE15=3.14the reference values for each of the torsional anglesATOMS16=38,36,53,48the atoms involved for each of the torsions you wish to calculateREFERENCE16=3.14the reference values for each of the torsional anglesATOMS17=48,46,63,58the atoms involved for each of the torsions you wish to calculateREFERENCE17=3.14the reference values for each of the torsional anglesATOMS18=58,56,73,68the atoms involved for each of the torsions you wish to calculateREFERENCE18=3.14the reference values for each of the torsional anglesATOMS19=68,66,83,78the atoms involved for each of the torsions you wish to calculateREFERENCE19=3.14the reference values for each of the torsional anglesATOMS20=78,76,93,88the atoms involved for each of the torsions you wish to calculateREFERENCE20=3.14the reference values for each of the torsional anglesATOMS21=88,86,103,98the atoms involved for each of the torsions you wish to calculateREFERENCE21=3.14the reference values for each of the torsional anglesATOMS22=98,96,113,108the atoms involved for each of the torsions you wish to calculateREFERENCE22=3.14the reference values for each of the torsional anglesATOMS23=108,106,118,116the atoms involved for each of the torsions you wish to calculateREFERENCE23=3.14the reference values for each of the torsional anglesATOMS24=4,3,1,23the atoms involved for each of the torsions you wish to calculateREFERENCE24=0the reference values for each of the torsional anglesATOMS25=23,18,16,33the atoms involved for each of the torsions you wish to calculateREFERENCE25=0the reference values for each of the torsional anglesATOMS26=33,28,26,43the atoms involved for each of the torsions you wish to calculateREFERENCE26=0the reference values for each of the torsional anglesATOMS27=43,38,36,53the atoms involved for each of the torsions you wish to calculateREFERENCE27=0the reference values for each of the torsional anglesATOMS28=53,48,46,63the atoms involved for each of the torsions you wish to calculateREFERENCE28=0the reference values for each of the torsional anglesATOMS29=63,58,56,73the atoms involved for each of the torsions you wish to calculateREFERENCE29=0the reference values for each of the torsional anglesATOMS30=73,68,66,83the atoms involved for each of the torsions you wish to calculateREFERENCE30=0the reference values for each of the torsional anglesATOMS31=83,78,76,93the atoms involved for each of the torsions you wish to calculateREFERENCE31=0the reference values for each of the torsional anglesATOMS32=93,88,86,103the atoms involved for each of the torsions you wish to calculateREFERENCE32=0the reference values for each of the torsional anglesATOMS33=103,98,96,113the atoms involved for each of the torsions you wish to calculateREFERENCE33=0the reference values for each of the torsional anglesATOMS34=113,108,106,118the atoms involved for each of the torsions you wish to calculateREFERENCE34=0the reference values for each of the torsional anglesLABEL=alpha_d_plus ... ALPHABETAa label for the action so that its output can be referenced in the input to other actions
#alphaD+ trans The ALPHABETA action with label alpha_d_plus calculates the following quantities:
Quantity Description alpha_d_plus.value the alpha beta CV ALPHABETA...Calculate the alpha beta CV More detailsATOMS1=11,4,3,1the atoms involved for each of the torsions you wish to calculateREFERENCE1=1.57the reference values for each of the torsional anglesATOMS2=1,23,18,16the atoms involved for each of the torsions you wish to calculateREFERENCE2=1.57the reference values for each of the torsional anglesATOMS3=16,33,28,26the atoms involved for each of the torsions you wish to calculateREFERENCE3=1.57the reference values for each of the torsional anglesATOMS4=26,43,38,36the atoms involved for each of the torsions you wish to calculateREFERENCE4=1.57the reference values for each of the torsional anglesATOMS5=36,53,48,46the atoms involved for each of the torsions you wish to calculateREFERENCE5=1.57the reference values for each of the torsional anglesATOMS6=46,63,58,56the atoms involved for each of the torsions you wish to calculateREFERENCE6=1.57the reference values for each of the torsional anglesATOMS7=56,73,68,66the atoms involved for each of the torsions you wish to calculateREFERENCE7=1.57the reference values for each of the torsional anglesATOMS8=66,83,78,76the atoms involved for each of the torsions you wish to calculateREFERENCE8=1.57the reference values for each of the torsional anglesATOMS9=76,93,88,86the atoms involved for each of the torsions you wish to calculateREFERENCE9=1.57the reference values for each of the torsional anglesATOMS10=86,103,98,96the atoms involved for each of the torsions you wish to calculateREFERENCE10=1.57the reference values for each of the torsional anglesATOMS11=96,113,108,106the atoms involved for each of the torsions you wish to calculateREFERENCE11=1.57the reference values for each of the torsional anglesATOMS12=13,11,4,3the atoms involved for each of the torsions you wish to calculateREFERENCE12=3.14the reference values for each of the torsional anglesATOMS13=3,1,23,18the atoms involved for each of the torsions you wish to calculateREFERENCE13=3.14the reference values for each of the torsional anglesATOMS14=18,16,33,28the atoms involved for each of the torsions you wish to calculateREFERENCE14=3.14the reference values for each of the torsional anglesATOMS15=28,26,43,38the atoms involved for each of the torsions you wish to calculateREFERENCE15=3.14the reference values for each of the torsional anglesATOMS16=38,36,53,48the atoms involved for each of the torsions you wish to calculateREFERENCE16=3.14the reference values for each of the torsional anglesATOMS17=48,46,63,58the atoms involved for each of the torsions you wish to calculateREFERENCE17=3.14the reference values for each of the torsional anglesATOMS18=58,56,73,68the atoms involved for each of the torsions you wish to calculateREFERENCE18=3.14the reference values for each of the torsional anglesATOMS19=68,66,83,78the atoms involved for each of the torsions you wish to calculateREFERENCE19=3.14the reference values for each of the torsional anglesATOMS20=78,76,93,88the atoms involved for each of the torsions you wish to calculateREFERENCE20=3.14the reference values for each of the torsional anglesATOMS21=88,86,103,98the atoms involved for each of the torsions you wish to calculateREFERENCE21=3.14the reference values for each of the torsional anglesATOMS22=98,96,113,108the atoms involved for each of the torsions you wish to calculateREFERENCE22=3.14the reference values for each of the torsional anglesATOMS23=108,106,118,116the atoms involved for each of the torsions you wish to calculateREFERENCE23=3.14the reference values for each of the torsional anglesATOMS24=4,3,1,23the atoms involved for each of the torsions you wish to calculateREFERENCE24=3.14the reference values for each of the torsional anglesATOMS25=23,18,16,33the atoms involved for each of the torsions you wish to calculateREFERENCE25=3.14the reference values for each of the torsional anglesATOMS26=33,28,26,43the atoms involved for each of the torsions you wish to calculateREFERENCE26=3.14the reference values for each of the torsional anglesATOMS27=43,38,36,53the atoms involved for each of the torsions you wish to calculateREFERENCE27=3.14the reference values for each of the torsional anglesATOMS28=53,48,46,63the atoms involved for each of the torsions you wish to calculateREFERENCE28=3.14the reference values for each of the torsional anglesATOMS29=63,58,56,73the atoms involved for each of the torsions you wish to calculateREFERENCE29=3.14the reference values for each of the torsional anglesATOMS30=73,68,66,83the atoms involved for each of the torsions you wish to calculateREFERENCE30=3.14the reference values for each of the torsional anglesATOMS31=83,78,76,93the atoms involved for each of the torsions you wish to calculateREFERENCE31=3.14the reference values for each of the torsional anglesATOMS32=93,88,86,103the atoms involved for each of the torsions you wish to calculateREFERENCE32=3.14the reference values for each of the torsional anglesATOMS33=103,98,96,113the atoms involved for each of the torsions you wish to calculateREFERENCE33=3.14the reference values for each of the torsional anglesATOMS34=113,108,106,118the atoms involved for each of the torsions you wish to calculateREFERENCE34=3.14the reference values for each of the torsional anglesLABEL=alpha_d_plus_trans ... ALPHABETAa label for the action so that its output can be referenced in the input to other actions
# alpha+ cis The ALPHABETA action with label alpha_d_plus_trans calculates the following quantities:
Quantity Description alpha_d_plus_trans.value the alpha beta CV ALPHABETA...Calculate the alpha beta CV More detailsATOMS1=11,4,3,1the atoms involved for each of the torsions you wish to calculateREFERENCE1=0.87the reference values for each of the torsional anglesATOMS2=1,23,18,16the atoms involved for each of the torsions you wish to calculateREFERENCE2=0.87the reference values for each of the torsional anglesATOMS3=16,33,28,26the atoms involved for each of the torsions you wish to calculateREFERENCE3=0.87the reference values for each of the torsional anglesATOMS4=26,43,38,36the atoms involved for each of the torsions you wish to calculateREFERENCE4=0.87the reference values for each of the torsional anglesATOMS5=36,53,48,46the atoms involved for each of the torsions you wish to calculateREFERENCE5=0.87the reference values for each of the torsional anglesATOMS6=46,63,58,56the atoms involved for each of the torsions you wish to calculateREFERENCE6=0.87the reference values for each of the torsional anglesATOMS7=56,73,68,66the atoms involved for each of the torsions you wish to calculateREFERENCE7=0.87the reference values for each of the torsional anglesATOMS8=66,83,78,76the atoms involved for each of the torsions you wish to calculateREFERENCE8=0.87the reference values for each of the torsional anglesATOMS9=76,93,88,86the atoms involved for each of the torsions you wish to calculateREFERENCE9=0.87the reference values for each of the torsional anglesATOMS10=86,103,98,96the atoms involved for each of the torsions you wish to calculateREFERENCE10=0.87the reference values for each of the torsional anglesATOMS11=96,113,108,106the atoms involved for each of the torsions you wish to calculateREFERENCE11=0.87the reference values for each of the torsional anglesATOMS12=13,11,4,3the atoms involved for each of the torsions you wish to calculateREFERENCE12=1.0the reference values for each of the torsional anglesATOMS13=3,1,23,18the atoms involved for each of the torsions you wish to calculateREFERENCE13=1.0the reference values for each of the torsional anglesATOMS14=18,16,33,28the atoms involved for each of the torsions you wish to calculateREFERENCE14=1.0the reference values for each of the torsional anglesATOMS15=28,26,43,38the atoms involved for each of the torsions you wish to calculateREFERENCE15=1.0the reference values for each of the torsional anglesATOMS16=38,36,53,48the atoms involved for each of the torsions you wish to calculateREFERENCE16=1.0the reference values for each of the torsional anglesATOMS17=48,46,63,58the atoms involved for each of the torsions you wish to calculateREFERENCE17=1.0the reference values for each of the torsional anglesATOMS18=58,56,73,68the atoms involved for each of the torsions you wish to calculateREFERENCE18=1.0the reference values for each of the torsional anglesATOMS19=68,66,83,78the atoms involved for each of the torsions you wish to calculateREFERENCE19=1.0the reference values for each of the torsional anglesATOMS20=78,76,93,88the atoms involved for each of the torsions you wish to calculateREFERENCE20=1.0the reference values for each of the torsional anglesATOMS21=88,86,103,98the atoms involved for each of the torsions you wish to calculateREFERENCE21=1.0the reference values for each of the torsional anglesATOMS22=98,96,113,108the atoms involved for each of the torsions you wish to calculateREFERENCE22=1.0the reference values for each of the torsional anglesATOMS23=108,106,118,116the atoms involved for each of the torsions you wish to calculateREFERENCE23=1.0the reference values for each of the torsional anglesATOMS24=4,3,1,23the atoms involved for each of the torsions you wish to calculateREFERENCE24=0the reference values for each of the torsional anglesATOMS25=23,18,16,33the atoms involved for each of the torsions you wish to calculateREFERENCE25=0the reference values for each of the torsional anglesATOMS26=33,28,26,43the atoms involved for each of the torsions you wish to calculateREFERENCE26=0the reference values for each of the torsional anglesATOMS27=43,38,36,53the atoms involved for each of the torsions you wish to calculateREFERENCE27=0the reference values for each of the torsional anglesATOMS28=53,48,46,63the atoms involved for each of the torsions you wish to calculateREFERENCE28=0the reference values for each of the torsional anglesATOMS29=63,58,56,73the atoms involved for each of the torsions you wish to calculateREFERENCE29=0the reference values for each of the torsional anglesATOMS30=73,68,66,83the atoms involved for each of the torsions you wish to calculateREFERENCE30=0the reference values for each of the torsional anglesATOMS31=83,78,76,93the atoms involved for each of the torsions you wish to calculateREFERENCE31=0the reference values for each of the torsional anglesATOMS32=93,88,86,103the atoms involved for each of the torsions you wish to calculateREFERENCE32=0the reference values for each of the torsional anglesATOMS33=103,98,96,113the atoms involved for each of the torsions you wish to calculateREFERENCE33=0the reference values for each of the torsional anglesATOMS34=113,108,106,118the atoms involved for each of the torsions you wish to calculateREFERENCE34=0the reference values for each of the torsional anglesLABEL=alpha_plus ... ALPHABETAa label for the action so that its output can be referenced in the input to other actions
# alpha+ trans The ALPHABETA action with label alpha_plus calculates the following quantities:
Quantity Description alpha_plus.value the alpha beta CV ALPHABETA...Calculate the alpha beta CV More detailsATOMS1=11,4,3,1the atoms involved for each of the torsions you wish to calculateREFERENCE1=0.87the reference values for each of the torsional anglesATOMS2=1,23,18,16the atoms involved for each of the torsions you wish to calculateREFERENCE2=0.87the reference values for each of the torsional anglesATOMS3=16,33,28,26the atoms involved for each of the torsions you wish to calculateREFERENCE3=0.87the reference values for each of the torsional anglesATOMS4=26,43,38,36the atoms involved for each of the torsions you wish to calculateREFERENCE4=0.87the reference values for each of the torsional anglesATOMS5=36,53,48,46the atoms involved for each of the torsions you wish to calculateREFERENCE5=0.87the reference values for each of the torsional anglesATOMS6=46,63,58,56the atoms involved for each of the torsions you wish to calculateREFERENCE6=0.87the reference values for each of the torsional anglesATOMS7=56,73,68,66the atoms involved for each of the torsions you wish to calculateREFERENCE7=0.87the reference values for each of the torsional anglesATOMS8=66,83,78,76the atoms involved for each of the torsions you wish to calculateREFERENCE8=0.87the reference values for each of the torsional anglesATOMS9=76,93,88,86the atoms involved for each of the torsions you wish to calculateREFERENCE9=0.87the reference values for each of the torsional anglesATOMS10=86,103,98,96the atoms involved for each of the torsions you wish to calculateREFERENCE10=0.87the reference values for each of the torsional anglesATOMS11=96,113,108,106the atoms involved for each of the torsions you wish to calculateREFERENCE11=0.87the reference values for each of the torsional anglesATOMS12=13,11,4,3the atoms involved for each of the torsions you wish to calculateREFERENCE12=1.0the reference values for each of the torsional anglesATOMS13=3,1,23,18the atoms involved for each of the torsions you wish to calculateREFERENCE13=1.0the reference values for each of the torsional anglesATOMS14=18,16,33,28the atoms involved for each of the torsions you wish to calculateREFERENCE14=1.0the reference values for each of the torsional anglesATOMS15=28,26,43,38the atoms involved for each of the torsions you wish to calculateREFERENCE15=1.0the reference values for each of the torsional anglesATOMS16=38,36,53,48the atoms involved for each of the torsions you wish to calculateREFERENCE16=1.0the reference values for each of the torsional anglesATOMS17=48,46,63,58the atoms involved for each of the torsions you wish to calculateREFERENCE17=1.0the reference values for each of the torsional anglesATOMS18=58,56,73,68the atoms involved for each of the torsions you wish to calculateREFERENCE18=1.0the reference values for each of the torsional anglesATOMS19=68,66,83,78the atoms involved for each of the torsions you wish to calculateREFERENCE19=1.0the reference values for each of the torsional anglesATOMS20=78,76,93,88the atoms involved for each of the torsions you wish to calculateREFERENCE20=1.0the reference values for each of the torsional anglesATOMS21=88,86,103,98the atoms involved for each of the torsions you wish to calculateREFERENCE21=1.0the reference values for each of the torsional anglesATOMS22=98,96,113,108the atoms involved for each of the torsions you wish to calculateREFERENCE22=1.0the reference values for each of the torsional anglesATOMS23=108,106,118,116the atoms involved for each of the torsions you wish to calculateREFERENCE23=1.0the reference values for each of the torsional anglesATOMS24=4,3,1,23the atoms involved for each of the torsions you wish to calculateREFERENCE24=3.14the reference values for each of the torsional anglesATOMS25=23,18,16,33the atoms involved for each of the torsions you wish to calculateREFERENCE25=3.14the reference values for each of the torsional anglesATOMS26=33,28,26,43the atoms involved for each of the torsions you wish to calculateREFERENCE26=3.14the reference values for each of the torsional anglesATOMS27=43,38,36,53the atoms involved for each of the torsions you wish to calculateREFERENCE27=3.14the reference values for each of the torsional anglesATOMS28=53,48,46,63the atoms involved for each of the torsions you wish to calculateREFERENCE28=3.14the reference values for each of the torsional anglesATOMS29=63,58,56,73the atoms involved for each of the torsions you wish to calculateREFERENCE29=3.14the reference values for each of the torsional anglesATOMS30=73,68,66,83the atoms involved for each of the torsions you wish to calculateREFERENCE30=3.14the reference values for each of the torsional anglesATOMS31=83,78,76,93the atoms involved for each of the torsions you wish to calculateREFERENCE31=3.14the reference values for each of the torsional anglesATOMS32=93,88,86,103the atoms involved for each of the torsions you wish to calculateREFERENCE32=3.14the reference values for each of the torsional anglesATOMS33=103,98,96,113the atoms involved for each of the torsions you wish to calculateREFERENCE33=3.14the reference values for each of the torsional anglesATOMS34=113,108,106,118the atoms involved for each of the torsions you wish to calculateREFERENCE34=3.14the reference values for each of the torsional anglesLABEL=alpha_plus_trans ... ALPHABETAa label for the action so that its output can be referenced in the input to other actions
# alpha- cis The ALPHABETA action with label alpha_plus_trans calculates the following quantities:
Quantity Description alpha_plus_trans.value the alpha beta CV ALPHABETA...Calculate the alpha beta CV More detailsATOMS1=11,4,3,1the atoms involved for each of the torsions you wish to calculateREFERENCE1=-0.87the reference values for each of the torsional anglesATOMS2=1,23,18,16the atoms involved for each of the torsions you wish to calculateREFERENCE2=-0.87the reference values for each of the torsional anglesATOMS3=16,33,28,26the atoms involved for each of the torsions you wish to calculateREFERENCE3=-0.87the reference values for each of the torsional anglesATOMS4=26,43,38,36the atoms involved for each of the torsions you wish to calculateREFERENCE4=-0.87the reference values for each of the torsional anglesATOMS5=36,53,48,46the atoms involved for each of the torsions you wish to calculateREFERENCE5=-0.87the reference values for each of the torsional anglesATOMS6=46,63,58,56the atoms involved for each of the torsions you wish to calculateREFERENCE6=-0.87the reference values for each of the torsional anglesATOMS7=56,73,68,66the atoms involved for each of the torsions you wish to calculateREFERENCE7=-0.87the reference values for each of the torsional anglesATOMS8=66,83,78,76the atoms involved for each of the torsions you wish to calculateREFERENCE8=-0.87the reference values for each of the torsional anglesATOMS9=76,93,88,86the atoms involved for each of the torsions you wish to calculateREFERENCE9=-0.87the reference values for each of the torsional anglesATOMS10=86,103,98,96the atoms involved for each of the torsions you wish to calculateREFERENCE10=-0.87the reference values for each of the torsional anglesATOMS11=96,113,108,106the atoms involved for each of the torsions you wish to calculateREFERENCE11=-0.87the reference values for each of the torsional anglesATOMS12=13,11,4,3the atoms involved for each of the torsions you wish to calculateREFERENCE12=-1.0the reference values for each of the torsional anglesATOMS13=3,1,23,18the atoms involved for each of the torsions you wish to calculateREFERENCE13=-1.0the reference values for each of the torsional anglesATOMS14=18,16,33,28the atoms involved for each of the torsions you wish to calculateREFERENCE14=-1.0the reference values for each of the torsional anglesATOMS15=28,26,43,38the atoms involved for each of the torsions you wish to calculateREFERENCE15=-1.0the reference values for each of the torsional anglesATOMS16=38,36,53,48the atoms involved for each of the torsions you wish to calculateREFERENCE16=-1.0the reference values for each of the torsional anglesATOMS17=48,46,63,58the atoms involved for each of the torsions you wish to calculateREFERENCE17=-1.0the reference values for each of the torsional anglesATOMS18=58,56,73,68the atoms involved for each of the torsions you wish to calculateREFERENCE18=-1.0the reference values for each of the torsional anglesATOMS19=68,66,83,78the atoms involved for each of the torsions you wish to calculateREFERENCE19=-1.0the reference values for each of the torsional anglesATOMS20=78,76,93,88the atoms involved for each of the torsions you wish to calculateREFERENCE20=-1.0the reference values for each of the torsional anglesATOMS21=88,86,103,98the atoms involved for each of the torsions you wish to calculateREFERENCE21=-1.0the reference values for each of the torsional anglesATOMS22=98,96,113,108the atoms involved for each of the torsions you wish to calculateREFERENCE22=-1.0the reference values for each of the torsional anglesATOMS23=108,106,118,116the atoms involved for each of the torsions you wish to calculateREFERENCE23=-1.0the reference values for each of the torsional anglesATOMS24=4,3,1,23the atoms involved for each of the torsions you wish to calculateREFERENCE24=0the reference values for each of the torsional anglesATOMS25=23,18,16,33the atoms involved for each of the torsions you wish to calculateREFERENCE25=0the reference values for each of the torsional anglesATOMS26=33,28,26,43the atoms involved for each of the torsions you wish to calculateREFERENCE26=0the reference values for each of the torsional anglesATOMS27=43,38,36,53the atoms involved for each of the torsions you wish to calculateREFERENCE27=0the reference values for each of the torsional anglesATOMS28=53,48,46,63the atoms involved for each of the torsions you wish to calculateREFERENCE28=0the reference values for each of the torsional anglesATOMS29=63,58,56,73the atoms involved for each of the torsions you wish to calculateREFERENCE29=0the reference values for each of the torsional anglesATOMS30=73,68,66,83the atoms involved for each of the torsions you wish to calculateREFERENCE30=0the reference values for each of the torsional anglesATOMS31=83,78,76,93the atoms involved for each of the torsions you wish to calculateREFERENCE31=0the reference values for each of the torsional anglesATOMS32=93,88,86,103the atoms involved for each of the torsions you wish to calculateREFERENCE32=0the reference values for each of the torsional anglesATOMS33=103,98,96,113the atoms involved for each of the torsions you wish to calculateREFERENCE33=0the reference values for each of the torsional anglesATOMS34=113,108,106,118the atoms involved for each of the torsions you wish to calculateREFERENCE34=0the reference values for each of the torsional anglesLABEL=alpha_minus ... ALPHABETAa label for the action so that its output can be referenced in the input to other actions
# alpha- trans The ALPHABETA action with label alpha_minus calculates the following quantities:
Quantity Description alpha_minus.value the alpha beta CV ALPHABETA...Calculate the alpha beta CV More detailsATOMS1=11,4,3,1the atoms involved for each of the torsions you wish to calculateREFERENCE1=-0.87the reference values for each of the torsional anglesATOMS2=1,23,18,16the atoms involved for each of the torsions you wish to calculateREFERENCE2=-0.87the reference values for each of the torsional anglesATOMS3=16,33,28,26the atoms involved for each of the torsions you wish to calculateREFERENCE3=-0.87the reference values for each of the torsional anglesATOMS4=26,43,38,36the atoms involved for each of the torsions you wish to calculateREFERENCE4=-0.87the reference values for each of the torsional anglesATOMS5=36,53,48,46the atoms involved for each of the torsions you wish to calculateREFERENCE5=-0.87the reference values for each of the torsional anglesATOMS6=46,63,58,56the atoms involved for each of the torsions you wish to calculateREFERENCE6=-0.87the reference values for each of the torsional anglesATOMS7=56,73,68,66the atoms involved for each of the torsions you wish to calculateREFERENCE7=-0.87the reference values for each of the torsional anglesATOMS8=66,83,78,76the atoms involved for each of the torsions you wish to calculateREFERENCE8=-0.87the reference values for each of the torsional anglesATOMS9=76,93,88,86the atoms involved for each of the torsions you wish to calculateREFERENCE9=-0.87the reference values for each of the torsional anglesATOMS10=86,103,98,96the atoms involved for each of the torsions you wish to calculateREFERENCE10=-0.87the reference values for each of the torsional anglesATOMS11=96,113,108,106the atoms involved for each of the torsions you wish to calculateREFERENCE11=-0.87the reference values for each of the torsional anglesATOMS12=13,11,4,3the atoms involved for each of the torsions you wish to calculateREFERENCE12=-1.0the reference values for each of the torsional anglesATOMS13=3,1,23,18the atoms involved for each of the torsions you wish to calculateREFERENCE13=-1.0the reference values for each of the torsional anglesATOMS14=18,16,33,28the atoms involved for each of the torsions you wish to calculateREFERENCE14=-1.0the reference values for each of the torsional anglesATOMS15=28,26,43,38the atoms involved for each of the torsions you wish to calculateREFERENCE15=-1.0the reference values for each of the torsional anglesATOMS16=38,36,53,48the atoms involved for each of the torsions you wish to calculateREFERENCE16=-1.0the reference values for each of the torsional anglesATOMS17=48,46,63,58the atoms involved for each of the torsions you wish to calculateREFERENCE17=-1.0the reference values for each of the torsional anglesATOMS18=58,56,73,68the atoms involved for each of the torsions you wish to calculateREFERENCE18=-1.0the reference values for each of the torsional anglesATOMS19=68,66,83,78the atoms involved for each of the torsions you wish to calculateREFERENCE19=-1.0the reference values for each of the torsional anglesATOMS20=78,76,93,88the atoms involved for each of the torsions you wish to calculateREFERENCE20=-1.0the reference values for each of the torsional anglesATOMS21=88,86,103,98the atoms involved for each of the torsions you wish to calculateREFERENCE21=-1.0the reference values for each of the torsional anglesATOMS22=98,96,113,108the atoms involved for each of the torsions you wish to calculateREFERENCE22=-1.0the reference values for each of the torsional anglesATOMS23=108,106,118,116the atoms involved for each of the torsions you wish to calculateREFERENCE23=-1.0the reference values for each of the torsional anglesATOMS24=4,3,1,23the atoms involved for each of the torsions you wish to calculateREFERENCE24=3.14the reference values for each of the torsional anglesATOMS25=23,18,16,33the atoms involved for each of the torsions you wish to calculateREFERENCE25=3.14the reference values for each of the torsional anglesATOMS26=33,28,26,43the atoms involved for each of the torsions you wish to calculateREFERENCE26=3.14the reference values for each of the torsional anglesATOMS27=43,38,36,53the atoms involved for each of the torsions you wish to calculateREFERENCE27=3.14the reference values for each of the torsional anglesATOMS28=53,48,46,63the atoms involved for each of the torsions you wish to calculateREFERENCE28=3.14the reference values for each of the torsional anglesATOMS29=63,58,56,73the atoms involved for each of the torsions you wish to calculateREFERENCE29=3.14the reference values for each of the torsional anglesATOMS30=73,68,66,83the atoms involved for each of the torsions you wish to calculateREFERENCE30=3.14the reference values for each of the torsional anglesATOMS31=83,78,76,93the atoms involved for each of the torsions you wish to calculateREFERENCE31=3.14the reference values for each of the torsional anglesATOMS32=93,88,86,103the atoms involved for each of the torsions you wish to calculateREFERENCE32=3.14the reference values for each of the torsional anglesATOMS33=103,98,96,113the atoms involved for each of the torsions you wish to calculateREFERENCE33=3.14the reference values for each of the torsional anglesATOMS34=113,108,106,118the atoms involved for each of the torsions you wish to calculateREFERENCE34=3.14the reference values for each of the torsional anglesLABEL=alpha_minus_trans ... ALPHABETAa label for the action so that its output can be referenced in the input to other actions
#c7beta+ cis The ALPHABETA action with label alpha_minus_trans calculates the following quantities:
Quantity Description alpha_minus_trans.value the alpha beta CV ALPHABETA...Calculate the alpha beta CV More detailsATOMS1=11,4,3,1the atoms involved for each of the torsions you wish to calculateREFERENCE1=2.09the reference values for each of the torsional anglesATOMS2=1,23,18,16the atoms involved for each of the torsions you wish to calculateREFERENCE2=2.09the reference values for each of the torsional anglesATOMS3=16,33,28,26the atoms involved for each of the torsions you wish to calculateREFERENCE3=2.09the reference values for each of the torsional anglesATOMS4=26,43,38,36the atoms involved for each of the torsions you wish to calculateREFERENCE4=2.09the reference values for each of the torsional anglesATOMS5=36,53,48,46the atoms involved for each of the torsions you wish to calculateREFERENCE5=2.09the reference values for each of the torsional anglesATOMS6=46,63,58,56the atoms involved for each of the torsions you wish to calculateREFERENCE6=2.09the reference values for each of the torsional anglesATOMS7=56,73,68,66the atoms involved for each of the torsions you wish to calculateREFERENCE7=2.09the reference values for each of the torsional anglesATOMS8=66,83,78,76the atoms involved for each of the torsions you wish to calculateREFERENCE8=2.09the reference values for each of the torsional anglesATOMS9=76,93,88,86the atoms involved for each of the torsions you wish to calculateREFERENCE9=2.09the reference values for each of the torsional anglesATOMS10=86,103,98,96the atoms involved for each of the torsions you wish to calculateREFERENCE10=2.09the reference values for each of the torsional anglesATOMS11=96,113,108,106the atoms involved for each of the torsions you wish to calculateREFERENCE11=2.09the reference values for each of the torsional anglesATOMS12=13,11,4,3the atoms involved for each of the torsions you wish to calculateREFERENCE12=-1.3the reference values for each of the torsional anglesATOMS13=3,1,23,18the atoms involved for each of the torsions you wish to calculateREFERENCE13=-1.3the reference values for each of the torsional anglesATOMS14=18,16,33,28the atoms involved for each of the torsions you wish to calculateREFERENCE14=-1.3the reference values for each of the torsional anglesATOMS15=28,26,43,38the atoms involved for each of the torsions you wish to calculateREFERENCE15=-1.3the reference values for each of the torsional anglesATOMS16=38,36,53,48the atoms involved for each of the torsions you wish to calculateREFERENCE16=-1.3the reference values for each of the torsional anglesATOMS17=48,46,63,58the atoms involved for each of the torsions you wish to calculateREFERENCE17=-1.3the reference values for each of the torsional anglesATOMS18=58,56,73,68the atoms involved for each of the torsions you wish to calculateREFERENCE18=-1.3the reference values for each of the torsional anglesATOMS19=68,66,83,78the atoms involved for each of the torsions you wish to calculateREFERENCE19=-1.3the reference values for each of the torsional anglesATOMS20=78,76,93,88the atoms involved for each of the torsions you wish to calculateREFERENCE20=-1.3the reference values for each of the torsional anglesATOMS21=88,86,103,98the atoms involved for each of the torsions you wish to calculateREFERENCE21=-1.3the reference values for each of the torsional anglesATOMS22=98,96,113,108the atoms involved for each of the torsions you wish to calculateREFERENCE22=-1.3the reference values for each of the torsional anglesATOMS23=108,106,118,116the atoms involved for each of the torsions you wish to calculateREFERENCE23=-1.3the reference values for each of the torsional anglesATOMS24=4,3,1,23the atoms involved for each of the torsions you wish to calculateREFERENCE24=0the reference values for each of the torsional anglesATOMS25=23,18,16,33the atoms involved for each of the torsions you wish to calculateREFERENCE25=0the reference values for each of the torsional anglesATOMS26=33,28,26,43the atoms involved for each of the torsions you wish to calculateREFERENCE26=0the reference values for each of the torsional anglesATOMS27=43,38,36,53the atoms involved for each of the torsions you wish to calculateREFERENCE27=0the reference values for each of the torsional anglesATOMS28=53,48,46,63the atoms involved for each of the torsions you wish to calculateREFERENCE28=0the reference values for each of the torsional anglesATOMS29=63,58,56,73the atoms involved for each of the torsions you wish to calculateREFERENCE29=0the reference values for each of the torsional anglesATOMS30=73,68,66,83the atoms involved for each of the torsions you wish to calculateREFERENCE30=0the reference values for each of the torsional anglesATOMS31=83,78,76,93the atoms involved for each of the torsions you wish to calculateREFERENCE31=0the reference values for each of the torsional anglesATOMS32=93,88,86,103the atoms involved for each of the torsions you wish to calculateREFERENCE32=0the reference values for each of the torsional anglesATOMS33=103,98,96,113the atoms involved for each of the torsions you wish to calculateREFERENCE33=0the reference values for each of the torsional anglesATOMS34=113,108,106,118the atoms involved for each of the torsions you wish to calculateREFERENCE34=0the reference values for each of the torsional anglesLABEL=c7beta_plus ... ALPHABETAa label for the action so that its output can be referenced in the input to other actions
#c7beta+ trans The ALPHABETA action with label c7beta_plus calculates the following quantities:
Quantity Description c7beta_plus.value the alpha beta CV ALPHABETA...Calculate the alpha beta CV More detailsATOMS1=11,4,3,1the atoms involved for each of the torsions you wish to calculateREFERENCE1=2.09the reference values for each of the torsional anglesATOMS2=1,23,18,16the atoms involved for each of the torsions you wish to calculateREFERENCE2=2.09the reference values for each of the torsional anglesATOMS3=16,33,28,26the atoms involved for each of the torsions you wish to calculateREFERENCE3=2.09the reference values for each of the torsional anglesATOMS4=26,43,38,36the atoms involved for each of the torsions you wish to calculateREFERENCE4=2.09the reference values for each of the torsional anglesATOMS5=36,53,48,46the atoms involved for each of the torsions you wish to calculateREFERENCE5=2.09the reference values for each of the torsional anglesATOMS6=46,63,58,56the atoms involved for each of the torsions you wish to calculateREFERENCE6=2.09the reference values for each of the torsional anglesATOMS7=56,73,68,66the atoms involved for each of the torsions you wish to calculateREFERENCE7=2.09the reference values for each of the torsional anglesATOMS8=66,83,78,76the atoms involved for each of the torsions you wish to calculateREFERENCE8=2.09the reference values for each of the torsional anglesATOMS9=76,93,88,86the atoms involved for each of the torsions you wish to calculateREFERENCE9=2.09the reference values for each of the torsional anglesATOMS10=86,103,98,96the atoms involved for each of the torsions you wish to calculateREFERENCE10=2.09the reference values for each of the torsional anglesATOMS11=96,113,108,106the atoms involved for each of the torsions you wish to calculateREFERENCE11=2.09the reference values for each of the torsional anglesATOMS12=13,11,4,3the atoms involved for each of the torsions you wish to calculateREFERENCE12=-1.3the reference values for each of the torsional anglesATOMS13=3,1,23,18the atoms involved for each of the torsions you wish to calculateREFERENCE13=-1.3the reference values for each of the torsional anglesATOMS14=18,16,33,28the atoms involved for each of the torsions you wish to calculateREFERENCE14=-1.3the reference values for each of the torsional anglesATOMS15=28,26,43,38the atoms involved for each of the torsions you wish to calculateREFERENCE15=-1.3the reference values for each of the torsional anglesATOMS16=38,36,53,48the atoms involved for each of the torsions you wish to calculateREFERENCE16=-1.3the reference values for each of the torsional anglesATOMS17=48,46,63,58the atoms involved for each of the torsions you wish to calculateREFERENCE17=-1.3the reference values for each of the torsional anglesATOMS18=58,56,73,68the atoms involved for each of the torsions you wish to calculateREFERENCE18=-1.3the reference values for each of the torsional anglesATOMS19=68,66,83,78the atoms involved for each of the torsions you wish to calculateREFERENCE19=-1.3the reference values for each of the torsional anglesATOMS20=78,76,93,88the atoms involved for each of the torsions you wish to calculateREFERENCE20=-1.3the reference values for each of the torsional anglesATOMS21=88,86,103,98the atoms involved for each of the torsions you wish to calculateREFERENCE21=-1.3the reference values for each of the torsional anglesATOMS22=98,96,113,108the atoms involved for each of the torsions you wish to calculateREFERENCE22=-1.3the reference values for each of the torsional anglesATOMS23=108,106,118,116the atoms involved for each of the torsions you wish to calculateREFERENCE23=-1.3the reference values for each of the torsional anglesATOMS24=4,3,1,23the atoms involved for each of the torsions you wish to calculateREFERENCE24=3.14the reference values for each of the torsional anglesATOMS25=23,18,16,33the atoms involved for each of the torsions you wish to calculateREFERENCE25=3.14the reference values for each of the torsional anglesATOMS26=33,28,26,43the atoms involved for each of the torsions you wish to calculateREFERENCE26=3.14the reference values for each of the torsional anglesATOMS27=43,38,36,53the atoms involved for each of the torsions you wish to calculateREFERENCE27=3.14the reference values for each of the torsional anglesATOMS28=53,48,46,63the atoms involved for each of the torsions you wish to calculateREFERENCE28=3.14the reference values for each of the torsional anglesATOMS29=63,58,56,73the atoms involved for each of the torsions you wish to calculateREFERENCE29=3.14the reference values for each of the torsional anglesATOMS30=73,68,66,83the atoms involved for each of the torsions you wish to calculateREFERENCE30=3.14the reference values for each of the torsional anglesATOMS31=83,78,76,93the atoms involved for each of the torsions you wish to calculateREFERENCE31=3.14the reference values for each of the torsional anglesATOMS32=93,88,86,103the atoms involved for each of the torsions you wish to calculateREFERENCE32=3.14the reference values for each of the torsional anglesATOMS33=103,98,96,113the atoms involved for each of the torsions you wish to calculateREFERENCE33=3.14the reference values for each of the torsional anglesATOMS34=113,108,106,118the atoms involved for each of the torsions you wish to calculateREFERENCE34=3.14the reference values for each of the torsional anglesLABEL=c7beta_plus_trans ... ALPHABETAa label for the action so that its output can be referenced in the input to other actions
#c7beta- cis The ALPHABETA action with label c7beta_plus_trans calculates the following quantities:
Quantity Description c7beta_plus_trans.value the alpha beta CV ALPHABETA...Calculate the alpha beta CV More detailsATOMS1=11,4,3,1the atoms involved for each of the torsions you wish to calculateREFERENCE1=-2.09the reference values for each of the torsional anglesATOMS2=1,23,18,16the atoms involved for each of the torsions you wish to calculateREFERENCE2=-2.09the reference values for each of the torsional anglesATOMS3=16,33,28,26the atoms involved for each of the torsions you wish to calculateREFERENCE3=-2.09the reference values for each of the torsional anglesATOMS4=26,43,38,36the atoms involved for each of the torsions you wish to calculateREFERENCE4=-2.09the reference values for each of the torsional anglesATOMS5=36,53,48,46the atoms involved for each of the torsions you wish to calculateREFERENCE5=-2.09the reference values for each of the torsional anglesATOMS6=46,63,58,56the atoms involved for each of the torsions you wish to calculateREFERENCE6=-2.09the reference values for each of the torsional anglesATOMS7=56,73,68,66the atoms involved for each of the torsions you wish to calculateREFERENCE7=-2.09the reference values for each of the torsional anglesATOMS8=66,83,78,76the atoms involved for each of the torsions you wish to calculateREFERENCE8=-2.09the reference values for each of the torsional anglesATOMS9=76,93,88,86the atoms involved for each of the torsions you wish to calculateREFERENCE9=-2.09the reference values for each of the torsional anglesATOMS10=86,103,98,96the atoms involved for each of the torsions you wish to calculateREFERENCE10=-2.09the reference values for each of the torsional anglesATOMS11=96,113,108,106the atoms involved for each of the torsions you wish to calculateREFERENCE11=-2.09the reference values for each of the torsional anglesATOMS12=13,11,4,3the atoms involved for each of the torsions you wish to calculateREFERENCE12=1.3the reference values for each of the torsional anglesATOMS13=3,1,23,18the atoms involved for each of the torsions you wish to calculateREFERENCE13=1.3the reference values for each of the torsional anglesATOMS14=18,16,33,28the atoms involved for each of the torsions you wish to calculateREFERENCE14=1.3the reference values for each of the torsional anglesATOMS15=28,26,43,38the atoms involved for each of the torsions you wish to calculateREFERENCE15=1.3the reference values for each of the torsional anglesATOMS16=38,36,53,48the atoms involved for each of the torsions you wish to calculateREFERENCE16=1.3the reference values for each of the torsional anglesATOMS17=48,46,63,58the atoms involved for each of the torsions you wish to calculateREFERENCE17=1.3the reference values for each of the torsional anglesATOMS18=58,56,73,68the atoms involved for each of the torsions you wish to calculateREFERENCE18=1.3the reference values for each of the torsional anglesATOMS19=68,66,83,78the atoms involved for each of the torsions you wish to calculateREFERENCE19=1.3the reference values for each of the torsional anglesATOMS20=78,76,93,88the atoms involved for each of the torsions you wish to calculateREFERENCE20=1.3the reference values for each of the torsional anglesATOMS21=88,86,103,98the atoms involved for each of the torsions you wish to calculateREFERENCE21=1.3the reference values for each of the torsional anglesATOMS22=98,96,113,108the atoms involved for each of the torsions you wish to calculateREFERENCE22=1.3the reference values for each of the torsional anglesATOMS23=108,106,118,116the atoms involved for each of the torsions you wish to calculateREFERENCE23=1.3the reference values for each of the torsional anglesATOMS24=4,3,1,23the atoms involved for each of the torsions you wish to calculateREFERENCE24=0the reference values for each of the torsional anglesATOMS25=23,18,16,33the atoms involved for each of the torsions you wish to calculateREFERENCE25=0the reference values for each of the torsional anglesATOMS26=33,28,26,43the atoms involved for each of the torsions you wish to calculateREFERENCE26=0the reference values for each of the torsional anglesATOMS27=43,38,36,53the atoms involved for each of the torsions you wish to calculateREFERENCE27=0the reference values for each of the torsional anglesATOMS28=53,48,46,63the atoms involved for each of the torsions you wish to calculateREFERENCE28=0the reference values for each of the torsional anglesATOMS29=63,58,56,73the atoms involved for each of the torsions you wish to calculateREFERENCE29=0the reference values for each of the torsional anglesATOMS30=73,68,66,83the atoms involved for each of the torsions you wish to calculateREFERENCE30=0the reference values for each of the torsional anglesATOMS31=83,78,76,93the atoms involved for each of the torsions you wish to calculateREFERENCE31=0the reference values for each of the torsional anglesATOMS32=93,88,86,103the atoms involved for each of the torsions you wish to calculateREFERENCE32=0the reference values for each of the torsional anglesATOMS33=103,98,96,113the atoms involved for each of the torsions you wish to calculateREFERENCE33=0the reference values for each of the torsional anglesATOMS34=113,108,106,118the atoms involved for each of the torsions you wish to calculateREFERENCE34=0the reference values for each of the torsional anglesLABEL=c7beta_minus ... ALPHABETAa label for the action so that its output can be referenced in the input to other actions
#c7beta+ trans The ALPHABETA action with label c7beta_minus calculates the following quantities:
Quantity Description c7beta_minus.value the alpha beta CV ALPHABETA...Calculate the alpha beta CV More detailsATOMS1=11,4,3,1the atoms involved for each of the torsions you wish to calculateREFERENCE1=-2.09the reference values for each of the torsional anglesATOMS2=1,23,18,16the atoms involved for each of the torsions you wish to calculateREFERENCE2=-2.09the reference values for each of the torsional anglesATOMS3=16,33,28,26the atoms involved for each of the torsions you wish to calculateREFERENCE3=-2.09the reference values for each of the torsional anglesATOMS4=26,43,38,36the atoms involved for each of the torsions you wish to calculateREFERENCE4=-2.09the reference values for each of the torsional anglesATOMS5=36,53,48,46the atoms involved for each of the torsions you wish to calculateREFERENCE5=-2.09the reference values for each of the torsional anglesATOMS6=46,63,58,56the atoms involved for each of the torsions you wish to calculateREFERENCE6=-2.09the reference values for each of the torsional anglesATOMS7=56,73,68,66the atoms involved for each of the torsions you wish to calculateREFERENCE7=-2.09the reference values for each of the torsional anglesATOMS8=66,83,78,76the atoms involved for each of the torsions you wish to calculateREFERENCE8=-2.09the reference values for each of the torsional anglesATOMS9=76,93,88,86the atoms involved for each of the torsions you wish to calculateREFERENCE9=-2.09the reference values for each of the torsional anglesATOMS10=86,103,98,96the atoms involved for each of the torsions you wish to calculateREFERENCE10=-2.09the reference values for each of the torsional anglesATOMS11=96,113,108,106the atoms involved for each of the torsions you wish to calculateREFERENCE11=-2.09the reference values for each of the torsional anglesATOMS12=13,11,4,3the atoms involved for each of the torsions you wish to calculateREFERENCE12=1.3the reference values for each of the torsional anglesATOMS13=3,1,23,18the atoms involved for each of the torsions you wish to calculateREFERENCE13=1.3the reference values for each of the torsional anglesATOMS14=18,16,33,28the atoms involved for each of the torsions you wish to calculateREFERENCE14=1.3the reference values for each of the torsional anglesATOMS15=28,26,43,38the atoms involved for each of the torsions you wish to calculateREFERENCE15=1.3the reference values for each of the torsional anglesATOMS16=38,36,53,48the atoms involved for each of the torsions you wish to calculateREFERENCE16=1.3the reference values for each of the torsional anglesATOMS17=48,46,63,58the atoms involved for each of the torsions you wish to calculateREFERENCE17=1.3the reference values for each of the torsional anglesATOMS18=58,56,73,68the atoms involved for each of the torsions you wish to calculateREFERENCE18=1.3the reference values for each of the torsional anglesATOMS19=68,66,83,78the atoms involved for each of the torsions you wish to calculateREFERENCE19=1.3the reference values for each of the torsional anglesATOMS20=78,76,93,88the atoms involved for each of the torsions you wish to calculateREFERENCE20=1.3the reference values for each of the torsional anglesATOMS21=88,86,103,98the atoms involved for each of the torsions you wish to calculateREFERENCE21=1.3the reference values for each of the torsional anglesATOMS22=98,96,113,108the atoms involved for each of the torsions you wish to calculateREFERENCE22=1.3the reference values for each of the torsional anglesATOMS23=108,106,118,116the atoms involved for each of the torsions you wish to calculateREFERENCE23=1.3the reference values for each of the torsional anglesATOMS24=4,3,1,23the atoms involved for each of the torsions you wish to calculateREFERENCE24=3.14the reference values for each of the torsional anglesATOMS25=23,18,16,33the atoms involved for each of the torsions you wish to calculateREFERENCE25=3.14the reference values for each of the torsional anglesATOMS26=33,28,26,43the atoms involved for each of the torsions you wish to calculateREFERENCE26=3.14the reference values for each of the torsional anglesATOMS27=43,38,36,53the atoms involved for each of the torsions you wish to calculateREFERENCE27=3.14the reference values for each of the torsional anglesATOMS28=53,48,46,63the atoms involved for each of the torsions you wish to calculateREFERENCE28=3.14the reference values for each of the torsional anglesATOMS29=63,58,56,73the atoms involved for each of the torsions you wish to calculateREFERENCE29=3.14the reference values for each of the torsional anglesATOMS30=73,68,66,83the atoms involved for each of the torsions you wish to calculateREFERENCE30=3.14the reference values for each of the torsional anglesATOMS31=83,78,76,93the atoms involved for each of the torsions you wish to calculateREFERENCE31=3.14the reference values for each of the torsional anglesATOMS32=93,88,86,103the atoms involved for each of the torsions you wish to calculateREFERENCE32=3.14the reference values for each of the torsional anglesATOMS33=103,98,96,113the atoms involved for each of the torsions you wish to calculateREFERENCE33=3.14the reference values for each of the torsional anglesATOMS34=113,108,106,118the atoms involved for each of the torsions you wish to calculateREFERENCE34=3.14the reference values for each of the torsional anglesLABEL=c7beta_minus_trans ... ALPHABETA # --- End of included input --- The ALPHABETA action with label c7beta_minus_trans calculates the following quantities:a label for the action so that its output can be referenced in the input to other actions
Quantity Description c7beta_minus_trans.value the alpha beta CV INCLUDEIncludes an external input file, similar to #include in C preprocessor. More details. Show included fileFILE=cv.dat # The command: # INCLUDE FILE=cv.dat # ensures PLUMED loads the contents of the file called cv.dat # The contents of this file are shown below (click the red comment to hide them). #! vim:ft=plumedfile to be included
# rg The INCLUDE action with label cv.dat calculates somethingrg:GYRATIONCalculate the radius of gyration, or other properties related to it. More detailsTYPE=RADIUSThe type of calculation relative to the Gyration Tensor you want to performATOMS=1,3,4,16,18,23,26,28,33,36,38,43,46,48,53,56,58,63,66,68,73,76,78,83,86,88,93,96,98,103,106,108,113,116,118the group of atoms that you are calculating the Gyration Tensor for
The GYRATION action with label rg calculates the following quantities:
Quantity Description rg.value the radius that was computed from the weights ALPHABETA...Calculate the alpha beta CV More detailsATOMS1=4,3,1,23the atoms involved for each of the torsions you wish to calculateREFERENCE=0 # CA -NL - CLP - CAthe reference values for each of the torsional anglesATOMS2=23,18,16,33the atoms involved for each of the torsions you wish to calculateATOMS3=33,28,26,43the atoms involved for each of the torsions you wish to calculateATOMS4=43,38,36,53the atoms involved for each of the torsions you wish to calculateATOMS5=53,48,46,63the atoms involved for each of the torsions you wish to calculateATOMS6=63,58,56,73the atoms involved for each of the torsions you wish to calculateATOMS7=73,68,66,83the atoms involved for each of the torsions you wish to calculateATOMS8=83,78,76,93the atoms involved for each of the torsions you wish to calculateATOMS9=93,88,86,103the atoms involved for each of the torsions you wish to calculateATOMS10=103,98,96,113the atoms involved for each of the torsions you wish to calculateATOMS11=113,108,106,118the atoms involved for each of the torsions you wish to calculateLABEL=ab_omega ... ALPHABETAa label for the action so that its output can be referenced in the input to other actions
# dihedrals
# phi CLP - CA - NL - CLP The ALPHABETA action with label ab_omega calculates the following quantities:phi0:
Quantity Description ab_omega.value the alpha beta CV TORSIONCalculate a torsional angle. More detailsATOMS=11,4,3,1 The TORSION action with label phi0 calculates the following quantities:the four atoms involved in the torsional anglephi1:
Quantity Description phi0.value the TORSION involving these atoms TORSIONCalculate a torsional angle. More detailsATOMS=1,23,18,16 The TORSION action with label phi1 calculates the following quantities:the four atoms involved in the torsional anglephi2:
Quantity Description phi1.value the TORSION involving these atoms TORSIONCalculate a torsional angle. More detailsATOMS=16,33,28,26 The TORSION action with label phi2 calculates the following quantities:the four atoms involved in the torsional anglephi3:
Quantity Description phi2.value the TORSION involving these atoms TORSIONCalculate a torsional angle. More detailsATOMS=26,43,38,36 The TORSION action with label phi3 calculates the following quantities:the four atoms involved in the torsional anglephi4:
Quantity Description phi3.value the TORSION involving these atoms TORSIONCalculate a torsional angle. More detailsATOMS=36,53,48,46 The TORSION action with label phi4 calculates the following quantities:the four atoms involved in the torsional anglephi5:
Quantity Description phi4.value the TORSION involving these atoms TORSIONCalculate a torsional angle. More detailsATOMS=46,63,58,56 The TORSION action with label phi5 calculates the following quantities:the four atoms involved in the torsional anglephi6:
Quantity Description phi5.value the TORSION involving these atoms TORSIONCalculate a torsional angle. More detailsATOMS=56,73,68,66 The TORSION action with label phi6 calculates the following quantities:the four atoms involved in the torsional anglephi7:
Quantity Description phi6.value the TORSION involving these atoms TORSIONCalculate a torsional angle. More detailsATOMS=66,83,78,76 The TORSION action with label phi7 calculates the following quantities:the four atoms involved in the torsional anglephi8:
Quantity Description phi7.value the TORSION involving these atoms TORSIONCalculate a torsional angle. More detailsATOMS=76,93,88,86 The TORSION action with label phi8 calculates the following quantities:the four atoms involved in the torsional anglephi9:
Quantity Description phi8.value the TORSION involving these atoms TORSIONCalculate a torsional angle. More detailsATOMS=86,103,98,96 The TORSION action with label phi9 calculates the following quantities:the four atoms involved in the torsional anglephi10:
Quantity Description phi9.value the TORSION involving these atoms TORSIONCalculate a torsional angle. More detailsATOMS=96,113,108,106the four atoms involved in the torsional angle
# psi NL - CP2 - CA - NL The TORSION action with label phi10 calculates the following quantities:psi0:
Quantity Description phi10.value the TORSION involving these atoms TORSIONCalculate a torsional angle. More detailsATOMS=13,11,4,3 The TORSION action with label psi0 calculates the following quantities:the four atoms involved in the torsional anglepsi1:
Quantity Description psi0.value the TORSION involving these atoms TORSIONCalculate a torsional angle. More detailsATOMS=3,1,23,18 The TORSION action with label psi1 calculates the following quantities:the four atoms involved in the torsional anglepsi2:
Quantity Description psi1.value the TORSION involving these atoms TORSIONCalculate a torsional angle. More detailsATOMS=18,16,33,28 The TORSION action with label psi2 calculates the following quantities:the four atoms involved in the torsional anglepsi3:
Quantity Description psi2.value the TORSION involving these atoms TORSIONCalculate a torsional angle. More detailsATOMS=28,26,43,38 The TORSION action with label psi3 calculates the following quantities:the four atoms involved in the torsional anglepsi4:
Quantity Description psi3.value the TORSION involving these atoms TORSIONCalculate a torsional angle. More detailsATOMS=38,36,53,48 The TORSION action with label psi4 calculates the following quantities:the four atoms involved in the torsional anglepsi5:
Quantity Description psi4.value the TORSION involving these atoms TORSIONCalculate a torsional angle. More detailsATOMS=48,46,63,58 The TORSION action with label psi5 calculates the following quantities:the four atoms involved in the torsional anglepsi6:
Quantity Description psi5.value the TORSION involving these atoms TORSIONCalculate a torsional angle. More detailsATOMS=58,56,73,68 The TORSION action with label psi6 calculates the following quantities:the four atoms involved in the torsional anglepsi7:
Quantity Description psi6.value the TORSION involving these atoms TORSIONCalculate a torsional angle. More detailsATOMS=68,66,83,78 The TORSION action with label psi7 calculates the following quantities:the four atoms involved in the torsional anglepsi8:
Quantity Description psi7.value the TORSION involving these atoms TORSIONCalculate a torsional angle. More detailsATOMS=78,76,93,88 The TORSION action with label psi8 calculates the following quantities:the four atoms involved in the torsional anglepsi9:
Quantity Description psi8.value the TORSION involving these atoms TORSIONCalculate a torsional angle. More detailsATOMS=88,86,103,98 The TORSION action with label psi9 calculates the following quantities:the four atoms involved in the torsional anglepsi10:
Quantity Description psi9.value the TORSION involving these atoms TORSIONCalculate a torsional angle. More detailsATOMS=98,96,113,108 The TORSION action with label psi10 calculates the following quantities:the four atoms involved in the torsional anglepsi11:
Quantity Description psi10.value the TORSION involving these atoms TORSIONCalculate a torsional angle. More detailsATOMS=108,106,118,116the four atoms involved in the torsional angle
# omega CA - NL - CLP - CA The TORSION action with label psi11 calculates the following quantities:omega0:
Quantity Description psi11.value the TORSION involving these atoms TORSIONCalculate a torsional angle. More detailsATOMS=4,3,1,23 The TORSION action with label omega0 calculates the following quantities:the four atoms involved in the torsional angleomega1:
Quantity Description omega0.value the TORSION involving these atoms TORSIONCalculate a torsional angle. More detailsATOMS=23,18,16,33 The TORSION action with label omega1 calculates the following quantities:the four atoms involved in the torsional angleomega2:
Quantity Description omega1.value the TORSION involving these atoms TORSIONCalculate a torsional angle. More detailsATOMS=33,28,26,43 The TORSION action with label omega2 calculates the following quantities:the four atoms involved in the torsional angleomega3:
Quantity Description omega2.value the TORSION involving these atoms TORSIONCalculate a torsional angle. More detailsATOMS=43,38,36,53 The TORSION action with label omega3 calculates the following quantities:the four atoms involved in the torsional angleomega4:
Quantity Description omega3.value the TORSION involving these atoms TORSIONCalculate a torsional angle. More detailsATOMS=53,48,46,63 The TORSION action with label omega4 calculates the following quantities:the four atoms involved in the torsional angleomega5:
Quantity Description omega4.value the TORSION involving these atoms TORSIONCalculate a torsional angle. More detailsATOMS=63,58,56,73 The TORSION action with label omega5 calculates the following quantities:the four atoms involved in the torsional angleomega6:
Quantity Description omega5.value the TORSION involving these atoms TORSIONCalculate a torsional angle. More detailsATOMS=73,68,66,83 The TORSION action with label omega6 calculates the following quantities:the four atoms involved in the torsional angleomega7:
Quantity Description omega6.value the TORSION involving these atoms TORSIONCalculate a torsional angle. More detailsATOMS=83,78,76,93 The TORSION action with label omega7 calculates the following quantities:the four atoms involved in the torsional angleomega8:
Quantity Description omega7.value the TORSION involving these atoms TORSIONCalculate a torsional angle. More detailsATOMS=93,88,86,103 The TORSION action with label omega8 calculates the following quantities:the four atoms involved in the torsional angleomega9:
Quantity Description omega8.value the TORSION involving these atoms TORSIONCalculate a torsional angle. More detailsATOMS=103,98,96,113 The TORSION action with label omega9 calculates the following quantities:the four atoms involved in the torsional angleomega10:
Quantity Description omega9.value the TORSION involving these atoms TORSIONCalculate a torsional angle. More detailsATOMS=113,108,106,118the four atoms involved in the torsional angle
# --- End of included input ---
# WTE The TORSION action with label omega10 calculates the following quantities:
Quantity Description omega10.value the TORSION involving these atoms METAD...Used to performed metadynamics on one or more collective variables. More detailsARG=enethe input for this action is the scalar output from one or more other actionsPACE=5000the frequency for hill additionBIASFACTOR=60.0use well tempered metadynamics and use this bias factorHEIGHT=2.0the heights of the Gaussian hillsSIGMA=150the widths of the Gaussian hillsGRID_MIN=-400000the lower bounds for the gridGRID_MAX=-200000the upper bounds for the gridFILE=HILLS_enea file in which the list of added hills is storedLABEL=wtemetad ... METADa label for the action so that its output can be referenced in the input to other actions
The METAD action with label wtemetad calculates the following quantities:
Quantity Description wtemetad.bias the instantaneous value of the bias potential PBMETAD...Used to performed Parallel Bias metadynamics. More detailsARG=rg,alpha_d_plus,alpha_d_minus,alpha_plus,alpha_minus,c7beta_plus,c7beta_minus,alpha_d_plus_trans,alpha_d_minus_trans,alpha_plus_trans,alpha_minus_trans,c7beta_plus_trans,c7beta_minus_trans,omega0,omega1,omega2,omega3,omega4,omega5,omega6,omega7,omega8,omega9,omega10,phi0,phi1,phi2,phi3,phi4,phi5,phi6,phi7,phi8,phi9,phi10,psi0,psi1,psi2,psi3,psi4,psi5,psi6,psi7,psi8,psi9,psi10,psi11the input for this action is the scalar output from one or more other actionsSIGMA=0.1,1,1,1,1,1,1,1,1,1,1,1,1,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35the widths of the Gaussian hillsHEIGHT=2.5 #kj/molthe height of the Gaussian hills, one for all biasesPACE=1000the frequency for hill addition, one for all biasesBIASFACTOR=75 #max rule baseBF x sqrt(NCV) ~ 100 (BF = ~12 for 10kcal/mol hill height cis/trans isom, CV=131)use well tempered metadynamics with this bias factor, one for all biasesGRID_MIN=0,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pithe lower bounds for the gridGRID_MAX=3,50,50,50,50,50,50,50,50,50,50,50,50,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pithe upper bounds for the gridLABEL=pba label for the action so that its output can be referenced in the input to other actionsFILE=HILLS_rg,HILLS_alpha_d_plus,HILLS_alpha_d_minus,HILLS_alpha_plus,HILLS_alpha_minus,HILLS_c7beta_plus,HILLS_c7beta_minus,HILLS_alpha_d_plus_trans,HILLS_alpha_d_minus_trans,HILLS_alpha_plus_trans,HILLS_alpha_minus_trans,HILLS_c7beta_plus_trans,HILLS_c7beta_minus_trans,HILLS_omega0,HILLS_omega1,HILLS_omega2,HILLS_omega3,HILLS_omega4,HILLS_omega5,HILLS_omega6,HILLS_omega7,HILLS_omega8,HILLS_omega9,HILLS_omega10,HILLS_phi0,HILLS_phi1,HILLS_phi2,HILLS_phi3,HILLS_phi4,HILLS_phi5,HILLS_phi6,HILLS_phi7,HILLS_phi8,HILLS_phi9,HILLS_phi10,HILLS_psi0,HILLS_psi1,HILLS_psi2,HILLS_psi3,HILLS_psi4,HILLS_psi5,HILLS_psi6,HILLS_psi7,HILLS_psi8,HILLS_psi9,HILLS_psi10,HILLS_psi11 ... PBMETADfiles in which the lists of added hills are stored, default names are assigned using arguments if FILE is not found
The PBMETAD action with label pb calculates the following quantities:
Quantity Description pb.bias the instantaneous value of the bias potential Print quantities to a file. More detailsARGthe input for this action is the scalar output from one or more other actionsSTRIDE=250the frequency with which the quantities of interest should be outputFILE=COLVARthe name of the file on which to output these quantities