I undrestand my command is not correct for having one water. So it is my question how to change the command to have a single molecule?
Best regards On Fri, Jul 15, 2016 at 3:35 PM, Justin Lemkul <jalem...@vt.edu> wrote: > > > On 7/15/16 9:28 AM, Faezeh Pousaneh wrote: > >> Hi, >> >> I want to select only a 'single' water molecule at specific part of my >> simulation box. >> So I try: >> >> g_select -selrpos whole_mol_com >> >> and select >> >> resname SOL and z >= 10 and z <= 10.1 >> >> But depending on time frame I get more than one molecules or sometimes no >> molecules. How can I fix it? >> >> > Why do you think that the selection criteria should always return exactly > one water? I see no reason to think that based on what your syntax > specifies. > > -Justin > > -- > ================================================== > > Justin A. Lemkul, Ph.D. > Ruth L. Kirschstein NRSA Postdoctoral Fellow > > Department of Pharmaceutical Sciences > School of Pharmacy > Health Sciences Facility II, Room 629 > 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.