From: Roy Fernando (roy.nandos_at_gmail.com)
Date: Sun Jul 15 2012 - 17:13:22 CDT
Dear All,
I try to simulate my test system containing two Neon atom under Generalized
Born Implicit Solvent Technique.
I did not use any charge.
At the end of the equilibration, I observe that the atoms are missing.
I used the basic configuration file came with the tutorial. (posted below).
I will appreciate if someone can give some insight on how I can keep the
atoms confined to a certain volume. Or is it not possible in this method?
regards,
Roy
#############################################################
## JOB DESCRIPTION ##
#############################################################
# Minimization and Equilibration of
#Neon atoms in generalized Born implicit solvent
#############################################################
## ADJUSTABLE PARAMETERS ##
#############################################################
structure NE2-1.psf
coordinates NE2-1.pdb
set temperature 310
set outputname NE2_gbis_eq
firsttimestep 0
#############################################################
## SIMULATION PARAMETERS ##
#############################################################
# Input
paraTypeCharmm on
parameters par_all27_prot_lipid.inp
temperature $temperature
# Implicit Solvent
gbis on
alphaCutoff 2.0
ionConcentration 0.0
# Force-Field Parameters
exclude scaled1-4
1-4scaling 1.0
cutoff 4.0
switching on
switchdist 3.0
pairlistdist 6.0
# Integrator Parameters
timestep 2.0 ;# 2fs/step
rigidBonds all ;# needed for 2fs steps
nonbondedFreq 1
fullElectFrequency 2
stepspercycle 10
# Constant Temperature Control
langevin on ;# do langevin dynamics
langevinDamping 1 ;# damping coefficient (gamma) of 1/ps
langevinTemp $temperature
langevinHydrogen off ;# don't couple langevin bath to hydrogens
# Output
outputName $outputname
restartfreq 500 ;# 500steps = every 1ps
dcdfreq 250
xstFreq 250
outputEnergies 100
outputPressure 100
#############################################################
## EXTRA PARAMETERS ##
#############################################################
#############################################################
## EXECUTION SCRIPT ##
#############################################################
# Minimization
minimize 1000
reinitvels $temperature
run 25000 ;# 5ps
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