restart file - langevin options removed?

From: Olya Kravchenko (ovkrav_at_gmail.com)
Date: Thu Apr 28 2016 - 14:49:45 CDT

Hi all,

just a quick question, do I understand it correctly that langevin
section should not be in a restart configuration file at all? I.e. to
restart my simulation I should remove/comment out this whole section
(as opposed to only removing the langevinTemp $temperature line):

# Constant Temperature Control
langevin on
langevinDamping 1
langevinTemp $temperature
langevinHydrogen no

What about langevinPistonTemp $temperature, should that part be
commented out as well?

Thanks in advance!

Olga

P.S. Does this restart script look right?

structure ionized.psf
coordinates ionized.pdb
outputName test_1

if {1} {
set inputname test
binCoordinates $inputname.restart.coor
binVelocities $inputname.restart.vel ;# remove the "temperature"
entry if you use this!
extendedSystem $inputname.xsc
}

firsttimestep 26500

paraTypeCharmm on
parameters my_parameters.prm

wrapWater on #what about this option, is it needed?
wrapAll on

exclude scaled1-4
1-4scaling 1.0
cutoff 12.0
switching on
switchdist 10.0
pairlistdist 14.0

timestep 2.0 ;# 2fs/step
rigidBonds all
nonbondedFreq 1
fullElectFrequency 2
stepspercycle 10

#PME
if {0} {
PME yes
PMEGridSpacing 1.0
}

if {0} {
useGroupPressure yes ;
useFlexibleCell no ;
useConstantArea no

langevinPiston on
langevinPistonTarget 1.01325 ;
langevinPistonPeriod 100.0
langevinPistonDecay 50.0
langevinPistonTemp $temperature
}

restartfreq 500 ;# 500steps = every 1ps
dcdfreq 250
xstFreq 250
outputEnergies 100
outputPressure 100

run 10000000

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