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 detailsINCLUDEIncludes 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 # ABALPHABETA...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- transALPHABETA...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+ cisALPHABETA...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+ transALPHABETA...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+ cisALPHABETA...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+ transALPHABETA...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- cisALPHABETA...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- transALPHABETA...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+ cisALPHABETA...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+ transALPHABETA...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- cisALPHABETA...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+ transALPHABETA...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 ---a label for the action so that its output can be referenced in the input to other actionsINCLUDEIncludes 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 rg: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 forALPHABETA...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 phi0:TORSIONCalculate a torsional angle. More detailsATOMS=11,4,3,1 The TORSION action with label phi0 calculates a scalar quantityphi1:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=1,23,18,16 The TORSION action with label phi1 calculates a scalar quantityphi2:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=16,33,28,26 The TORSION action with label phi2 calculates a scalar quantityphi3:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=26,43,38,36 The TORSION action with label phi3 calculates a scalar quantityphi4:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=36,53,48,46 The TORSION action with label phi4 calculates a scalar quantityphi5:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=46,63,58,56 The TORSION action with label phi5 calculates a scalar quantityphi6:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=56,73,68,66 The TORSION action with label phi6 calculates a scalar quantityphi7:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=66,83,78,76 The TORSION action with label phi7 calculates a scalar quantityphi8:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=76,93,88,86 The TORSION action with label phi8 calculates a scalar quantityphi9:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=86,103,98,96 The TORSION action with label phi9 calculates a scalar quantityphi10:the four atoms involved in the torsional angleTORSIONCalculate 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 a scalar quantitypsi0:TORSIONCalculate a torsional angle. More detailsATOMS=13,11,4,3 The TORSION action with label psi0 calculates a scalar quantitypsi1:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=3,1,23,18 The TORSION action with label psi1 calculates a scalar quantitypsi2:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=18,16,33,28 The TORSION action with label psi2 calculates a scalar quantitypsi3:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=28,26,43,38 The TORSION action with label psi3 calculates a scalar quantitypsi4:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=38,36,53,48 The TORSION action with label psi4 calculates a scalar quantitypsi5:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=48,46,63,58 The TORSION action with label psi5 calculates a scalar quantitypsi6:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=58,56,73,68 The TORSION action with label psi6 calculates a scalar quantitypsi7:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=68,66,83,78 The TORSION action with label psi7 calculates a scalar quantitypsi8:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=78,76,93,88 The TORSION action with label psi8 calculates a scalar quantitypsi9:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=88,86,103,98 The TORSION action with label psi9 calculates a scalar quantitypsi10:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=98,96,113,108 The TORSION action with label psi10 calculates a scalar quantitypsi11:the four atoms involved in the torsional angleTORSIONCalculate 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 a scalar quantityomega0:TORSIONCalculate a torsional angle. More detailsATOMS=4,3,1,23 The TORSION action with label omega0 calculates a scalar quantityomega1:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=23,18,16,33 The TORSION action with label omega1 calculates a scalar quantityomega2:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=33,28,26,43 The TORSION action with label omega2 calculates a scalar quantityomega3:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=43,38,36,53 The TORSION action with label omega3 calculates a scalar quantityomega4:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=53,48,46,63 The TORSION action with label omega4 calculates a scalar quantityomega5:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=63,58,56,73 The TORSION action with label omega5 calculates a scalar quantityomega6:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=73,68,66,83 The TORSION action with label omega6 calculates a scalar quantityomega7:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=83,78,76,93 The TORSION action with label omega7 calculates a scalar quantityomega8:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=93,88,86,103 The TORSION action with label omega8 calculates a scalar quantityomega9:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=103,98,96,113 The TORSION action with label omega9 calculates a scalar quantityomega10:the four atoms involved in the torsional angleTORSIONCalculate 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 a scalar quantityMETAD...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