From: Dipak Balasaheb Sanap (dipakbs_at_udel.edu)
Date: Mon Feb 11 2019 - 14:52:26 CST
Hi, I have a simple problem. I need to run large number of short
simulations in parallel for different systems. And, my conf file has all
the parameters same except structure, coordinates, parameters and
outputname. I am planning to use replica exchange with no communication
among replicas so I can run all of the simulations in single command.
Something like this, namd2 replica.conf +replicas 6000 which uses just
exchanges variable parameters and run 6000 simulations in parallel. My
question is, how can I write replica.conf file to switch the parameters.
Below is my normal conf file for a single simulation and I have commented
where I need to switch the variable (variable 1,2,3 and 4). I am aware that
I need to use myReplica function or something like that. Thank you very
much.
##########################################################
#ADJUSTABLE PARAMETERS ##
#############################################################
# Variable 1 and 2, use different psf and pdb file for every replica
structure input/cg_20_22_psfgen.psf
coordinates input/cg_20_22_psfgen.pdb
set temperature 310
#Variable 3, choose output directory for every replica
set outputname output/iteration1_0.6
firsttimestep 0
#############################################################
## SIMULATION PARAMETERS ##
#############################################################
# Input
paraTypeCharmm on
#Variable 4, change parameter file for every replica.
parameters input/from-aa_20_22_0.6.par
temperature $temperature
# Force-Field Parameters
exclude 1-2
cutoff 30.0
switching on
switchdist 20.0
pairlistdist 100.0
hgroupcutoff 0
# Integrator Parameters
timestep 100.0
nonbondedFreq 1
stepspercycle 20
dielectric 20
# Constant Temperature Control
langevin on
langevinDamping 2.0
langevinTemp $temperature
langevinHydrogen off
# Output
outputName $outputname
restartfreq 400
dcdfreq 1000
xstFreq 400
outputEnergies 400
outputPressure 400
#############################################################
## EXECUTION SCRIPT ##
#############################################################
# Minimization
minimize 2000
reinitvels $temperature
run 100000
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