[gmx-users] RE: can gmx be used to simulation NaCl

Vitaly Chaban vvchaban at gmail.com
Sat Jun 28 17:10:21 CEST 2008

Well, the best way would be AIMD, no doubt.

Look here http://www.mpibpc.mpg.de/groups/grubmueller/start/teaching/vorlesung_computerbiophysik_2004/p4/index.html
for an example how freezing/melting of argon is processed by means of

TW> Hi William,

TW> I'm not very sure you can simulate crystallization of salt with
TW> classical MD. In any case, the force field is not parameterized to
TW> reproduce crystallization or melting c.q. the melted state of NaCl.
TW> It's therefore unlikely that it will produce meaningful results. The
TW> best approach :) would be to determine parameters for Na/Cl for this
TW> purpose.

TW> Cheers,

TW> Tsjerk

TW> On Sat, Jun 28, 2008 at 8:47 AM, Vitaly Chaban <vvchaban at gmail.com> wrote:
>> I see no problems to use gromacs for it. You make find the parameters
>> in /top/ions.itp (include ions.itp to your topology) in your gromacs directory.
>> Then you can use 'genconf' to create a system of the desired size.
>>> hi gmx users,
>>>          Can Gromacs be used to simulate NaCl crystallization and melting?
>>> If it could, where can I find pdb/top/itp etc. input files? Thanks in
>>> advance.

Vitaly V. Chaban
School of Chemistry
National University of Kharkiv
Svobody sq.,4, Kharkiv 61077, Ukraine
email: chaban at univer.kharkov.ua
skype: vvchaban

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