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 purpose.
Cheers, Tsjerk On Sat, Jun 28, 2008 at 8:47 AM, Vitaly Chaban <[EMAIL PROTECTED]> 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: [EMAIL PROTECTED] > skype: vvchaban > > _______________________________________________ > gmx-users mailing list [email protected] > http://www.gromacs.org/mailman/listinfo/gmx-users > 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 [EMAIL PROTECTED] > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > -- 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 _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users 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 [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
