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

Tsjerk Wassenaar tsjerkw at gmail.com
Sat Jun 28 15:44:40 CEST 2008

Hi William,

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



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.
>> Best regards,
>> William
> --
> 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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Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
P: +31-30-2539931
F: +31-30-2537623

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