It also strongly depends on what analysis you try to do. For autocorrelation you should sample frequently enough, for other configurational analysis, you don't need so many points, for covariance analysis you should aim for a number of frames three times the number of atoms you want to analyze.
Cheers, Tsjerk On Mon, Feb 8, 2010 at 11:07 AM, Baofu Qiao <[email protected]> wrote: > Hi, > > it depends. Firstly how strong are the configurations related over time. > Then the maximum of your harddisk. Generally it is in the order of > magnitude of ps. > > shahab shariati wrote: >> Hi all >> >> >> >> What is the best interval for saving configurations in full md step? (every >> what ps?) >> >> > > -- > gmx-users mailing list [email protected] > http://lists.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. Computational Chemist Medicinal Chemist Neuropharmacologist -- gmx-users mailing list [email protected] http://lists.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
