Mark Abraham wrote: > Subhrangshu Supakar wrote: >> Hi RAN, >> Thanks for your advice. >> Do I need any other software with gromacs 3.2 for running the ab >> initio MD ? >> If yes what are they? Is there any help somewhere to set up the system? > > Check out http://wiki.gromacs.org/index.php/QMMM, since GROMACS > doesn't do ab initio MD natively. Also, get rid of GROMACS 3.2 in > favour of a new one, unless you have old simulations with which you > have a serious need to maintain consistency. I'm not sure that GMX is the best tool for the job anyway - this depends on what you have in the system besides Na+ and OH-. For a small system, you should do with CPMD (or any other program that does the same) but I'm not an expert in these. Check the literature.
Alternatively, if you're just interested in the electrostatics, consider using a different ion rather than OH-, and then you can use Gromacs without any hassle. Ran. _______________________________________________ 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
