Hi Justin,
Thank you very much for your information Best regards Fugui At 2014-04-22 01:52:09,"Justin Lemkul" <jalem...@vt.edu> wrote: > > >On 4/21/14, 7:53 AM, xiao wrote: >> Dear gromacs users, >> >> >> I am doing a simulation of an organic molecule in water solution. The >> organic molecule has 137 atoms (including hydrogen atoms). I have no idea on >> how to do temperature coupling. I made two temperature groups, one is water, >> and the other is the organic molecule. I do not know whether it is >> reasonable. Another way is to couple the organic molecule with the water >> molecules. Which way is better? >> Any information on that is appreciated. >> > >For a small molecule in water, a single thermostat to the whole system seems >to >be the most sensible approach to me. > >-Justin > >-- >================================================== > >Justin A. Lemkul, Ph.D. >Ruth L. Kirschstein NRSA Postdoctoral Fellow > >Department of Pharmaceutical Sciences >School of Pharmacy >Health Sciences Facility II, Room 601 >University of Maryland, Baltimore >20 Penn St. >Baltimore, MD 21201 > >jalem...@outerbanks.umaryland.edu | (410) 706-7441 >http://mackerell.umaryland.edu/~jalemkul > >================================================== >-- >Gromacs Users mailing list > >* Please search the archive at >http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! > >* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > >* For (un)subscribe requests visit >https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a >mail to gmx-users-requ...@gromacs.org. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.