Send me please your files, I would like to have a look at them
Alex
--- On Fri, 4/18/08, Wei, Xiupeng <[EMAIL PROTECTED]> wrote:
From: Wei, Xiupeng <[EMAIL PROTECTED]>
Subject: [gmx-users] water can't freeze
To: "gmx-users@gromacs.org" <gmx-users@gromacs.org>
Date: Friday, April 18, 2008, 8:41 PM
Hi gmx users,
I'm a new Gromacs user. Till now, I can get pretty good simulation
of ice melting to water, but why can't I simulate water freezing to ice?
The .top and .gro files used for water freezing simulation are
generated by ice melting to 310K. I changed the temperature in .mdp file to
230K, but after mdrun, the water was still water, it can't freeze?
How can I get water freezing to ice?
I paste mdp for your reference.
Thanks.
best,
xiupeng
title = icing at 230 K with cuffoff
cpp = /lib/cpp
integrator = md
;Time step
dt = 0.002
nsteps = 100000
;Output control
nstxout = 100000
nstvout = 100000
nstlog = 100
nstenergy = 100
nstxtcout = 100
;Neigbour searching
nstlist = 10
ns_type = grid
rlist = 0.8
;Non bonded interaction
coulombtype = pme
optimize_fft = yes
fourierspacing = 0.2
pme-order = 6
ewald-rtol = 1e-05
rcoulomb = 0.8
vdw-type = Cut-off
rvdw = 0.8
DispCorr = EnerPres
;Temperature coupling
tcoupl = berendsen
tc-grps = System
tau_t = 0.1
ref_t = 230
;Pressure coupling
pcoupl = berendsen
pcoupltype = isotropic
tau_p = 1.0
compressibility = 5e-5
ref_p = 1.0
gen_temp = 230.0
constraints = all-bonds
; generate velocities
gen_vel = yes
gen_seed = 173529
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