From: kanchi subbarao rao (ksubbu85_at_gmail.com)
Date: Thu Jun 16 2011 - 07:16:22 CDT
hai to all ,
I am running a simulation of dppc bilayer in NVT ensemble.but
after equilibration i found the bilayer becomes disorder.
I cont debug where I am doing mistake.
and I am using
* useFlexibleCell yes*
* useConstantArea yes*
* *
is this the mean constant area per head group?
shall anyone help me.
thanks
subbarao kanchi
#############################################################
## JOB DESCRIPTION ##
#############################################################
# Min. and Eq. dppc_bilayer
# embedded in POPC membrane, ions and water.
# Melting lipid tails. PME, Constant Volume.
#############################################################
## ADJUSTABLE PARAMETERS ##
#############################################################
structure /home/subbu/delete/dppc-50ns-c27r-xplor.psf
coordinates /home/subbu/delete/dppc-50ns-c27r.pdb
outputName dppc_bilayermineq-01
set temperature 250
# Continuing a job from the restart files
if {0} {
set inputname dppc_bilayer
binCoordinates $inputname.restart.coor
binVelocities $inputname.restart.vel ;# remove the "temperature" entry
if you use this!
extendedSystem $inputname.restart.xsc
}
firsttimestep 0
#############################################################
## SIMULATION PARAMETERS ##
#############################################################
# Input
paraTypeCharmm on
parameters
/home/subbu/delete/parameters/par_all27_lipid_newfp2-dbond.prm
# NOTE: Do not set the initial velocity temperature if you
# have also specified a .vel restart file!
temperature $temperature
# Periodic Boundary Conditions
# NOTE: Do not set the periodic cell basis if you have also
# specified an .xsc restart file!
if {1} {
cellBasisVector1 70. 0. 0.
cellBasisVector2 0. 70. 0.
cellBasisVector3 0. 0. 80.
cellOrigin 0.2818959 0.00359906186 0.066067412
}
wrapWater on
wrapAll on
useFlexibleCell yes
useConstantArea yes
# Force-Field Parameters
exclude scaled1-4
1-4scaling 1.0
cutoff 12.
switching on
switchdist 10.
pairlistdist 13.5
# Integrator Parameters
timestep 2.0 ;# 2fs/step
rigidBonds all ;# needed for 2fs steps
nonbondedFreq 1
fullElectFrequency 2
stepspercycle 20
#PME (for full-system periodic electrostatics)
if {1} {
PME yes
PMEGridSizeX 70
PMEGridSizeY 70
PMEGridSizeZ 80
}
# Constant Temperature Control
langevin on ;# do langevin dynamics
langevinDamping 1 ;# damping coefficient (gamma) of 5/ps
langevinTemp $temperature
# Constant Pressure Control (variable volume)
if {0} {
useGroupPressure yes ;# needed for 2fs steps
useFlexibleCell yes ;# no for water box, yes for membrane
useConstantArea no ;# no for water box, yes for membrane
langevinPiston on
langevinPistonTarget 1.01325 ;# in bar -> 1 atm
langevinPistonPeriod 200.
langevinPistonDecay 50.
langevinPistonTemp $temperature
}
restartfreq 1000 ;# 1000steps = every 2ps
dcdfreq 1000
xstFreq 1000
outputEnergies 50
outputPressure 50
# Fixed Atoms Constraint (set PDB beta-column to 1)
if {0} {
fixedAtoms on
fixedAtomsFile /home/subbu/membrane-tutorial-files/kcsa_popcwi.fix
fixedAtomsCol B
fixedAtomsForces on
}
#############################################################
## EXTRA PARAMETERS ##
#############################################################
# Put here any custom parameters that are specific to
# this job (e.g., SMD, TclForces, etc...)
#############################################################
## EXECUTION SCRIPT ##
#############################################################
# Minimization
if {1} {
minimize 1000
reinitvels $temperature
}
#Heating
for {set TEMP 0} {$TEMP<=250} {incr TEMP 5} {
langevinTemp $TEMP
output md.$TEMP
run 1000;#2ps
}
run 500000 ;# 1.0 ns
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