Project ID: plumID:22.027
Source: WT/WT.2/3-ANALYSIS/plumed_driver.dat
Originally used with PLUMED version: 2.7
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr

Click on the labels of the actions for more information on what each action computes
tested onv2.9
tested onmaster
# various backbone RMSD
# ACE
rmsd-ace:   
RMSD
Calculate the RMSD with respect to a reference structure. More details
REFERENCE
a file in pdb format containing the reference structure and the atoms involved in the CV
=../../1-EQUIL/PDBs/rmsd-ACE.pdb
TYPE
the manner in which RMSD alignment is performed
=OPTIMAL
NOPBC
ignore the periodic boundary conditions when calculating distances
# RBD rmsd-rbd:
RMSD
Calculate the RMSD with respect to a reference structure. More details
REFERENCE
a file in pdb format containing the reference structure and the atoms involved in the CV
=../../1-EQUIL/PDBs/rmsd-RBD.pdb
TYPE
the manner in which RMSD alignment is performed
=OPTIMAL
NOPBC
ignore the periodic boundary conditions when calculating distances
# INTERFACIAL rmsd rmsd-inter:
RMSD
Calculate the RMSD with respect to a reference structure. More details
REFERENCE
a file in pdb format containing the reference structure and the atoms involved in the CV
=../../1-EQUIL/PDBs/rmsd-INTER.pdb
TYPE
the manner in which RMSD alignment is performed
=OPTIMAL
NOPBC
ignore the periodic boundary conditions when calculating distances
# COMPLEX rmsd rmsd-all:
RMSD
Calculate the RMSD with respect to a reference structure. More details
REFERENCE
a file in pdb format containing the reference structure and the atoms involved in the CV
=../../1-EQUIL/PDBs/rmsd-ALL.pdb
TYPE
the manner in which RMSD alignment is performed
=OPTIMAL
NOPBC
ignore the periodic boundary conditions when calculating distances

# print stuff
PRINT
Print quantities to a file. More details
ARG
the input for this action is the scalar output from one or more other actions
=rmsd-ace,rmsd-rbd,rmsd-inter,rmsd-all
FILE
the name of the file on which to output these quantities
=COLVAR_RMSD
STRIDE
the frequency with which the quantities of interest should be output
=1