[gmx-users] water can't freeze

Wei, Xiupeng xiupeng-wei at uiowa.edu
Tue Apr 22 04:18:42 CEST 2008

Dear Vasilii and other users,
          Thanks for you reply.
          I triedto do the simulation you said.   But how to setup the initial configuration which is putting water contacting with ice, I knew in Gms tutor there is a example of mixed water and mathenol, it is a water box contacting with a mathenol box. I searched mailing list and wikki, however, no useful information to create such a configuration. Would you give me some suggestions?
         Does it still use editconf and genbox to create it?

Best regards,
From: gmx-users-bounces at gromacs.org [gmx-users-bounces at gromacs.org] On Behalf Of Vasilii Artyukhov [darth.vasya at gmail.com]
Sent: Saturday, April 19, 2008 12:17 PM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] water can't freeze

Dear Xiupeng,

What you're seeing is the difference between freezing water and overcooling it. If you want your water to crystallize, you'll actually have to make it - e.g., by putting it in contact with ice. Normally, pure water doesn't freeze on its own, you can easily verify this experimentally at home :)

Best regards,

2008/4/19, Wei, Xiupeng <xiupeng-wei at uiowa.edu<mailto:xiupeng-wei at uiowa.edu>>:
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.


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

gmx-users mailing list    gmx-users at gromacs.org<mailto:gmx-users at gromacs.org>
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-request at gromacs.org<mailto:gmx-users-request at gromacs.org>.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php

More information about the gromacs.org_gmx-users mailing list