As I stated in the first sentence, I doubt the usefulness of classical MD for simulating crystallization of NaCl. Whatever I state after that applies to the case of trying it with classical MD nonetheless. Please read closely before trying to outwit however you find on this list.
Second, as is clearly mentioned on the site you gave, the only relevant interactions in an argon only system are the repulsion and dispersion. That's what makes it easy. For Na/Cl you have these nasty electrons, which start to do their thing when Na+ and Cl- get packed together. That makes it a bit more complicated than argon condensation/freezing. Tsjerk On Sat, Jun 28, 2008 at 5:10 PM, Vitaly Chaban <[EMAIL PROTECTED]> wrote: > 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 gmx-users@gromacs.org > 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 gmx-users@gromacs.org 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
