Tsjerk, Well, the best way would be AIMD, no doubt. William, 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 GROMACS.
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 <[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. -- 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
