Project ID: plumID:22.003
Source: ala4/explore/plumed.dat
Originally used with PLUMED version: 2.8
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
# vim:ft=plumed
Enables syntax highlighting for PLUMED files in vim. See here for more details.

phi1:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=5,7,9,15 phi2:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=15,17,19,25 phi3:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=25,27,29,35 psi1:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=7,9,15,17 psi2:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=17,19,25,27 psi3:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=27,29,35,37 ene:
ENERGY
Calculate the total potential energy of the simulation box. More details

opes:
OPES_METAD
On-the-fly probability enhanced sampling with metadynamics-like target distribution. More details
... #ARG=phi1,phi2,phi3
ARG
the input for this action is the scalar output from one or more other actions
=psi1,psi2,psi3
PACE
the frequency for kernel deposition
=500
BARRIER
the free energy barrier to be overcome
=50 #BARRIER=70
NLIST
use neighbor list for kernels summation, faster but experimental
#NO_ZED ...
PRINT
Print quantities to a file. More details
FMT
the format that should be used to output real numbers
=%g
STRIDE
the frequency with which the quantities of interest should be output
=500
FILE
the name of the file on which to output these quantities
=COLVAR
ARG
the input for this action is the scalar output from one or more other actions

ENDPLUMED
Terminate plumed input. More details
for i in {0..9};do mkdir phi-std-$i phi-agr-$i psi-std-$i psi-agr-$i;done for d in `ls -d p*`;do mkdir noZ-$d;done run with: cd ${dir}-$i ../../queue_gromacs.i.sh $i All combinations of the following: - good CVs ARG=phi1,phi2,phi3 - bad CVs ARG=psi1,psi2,psi3 - standard parameters BARRIER=50 - aggressive parameters BARRIER=70 - with Zed #NO_ZED - without Zed NO_ZED