I tried the tpr file for -s, but doesn't make difference.
g_select -s npt_6.gro -f md_0_1.trr -select 'resname SOL and within 0.01 of (3.6, 3.6, 6.3)' -seltype res_com -selrpos res_com -os Would you please give me suggestions? I found some resemble commands in mailing list but didn't find the problem with my command. Thanks in advance. Sincerely, Shima ----- Original Message ----- From: Justin Lemkul <jalem...@vt.edu> To: Discussion list for GROMACS users <gmx-users@gromacs.org> Cc: Sent: Monday, July 8, 2013 9:14 PM Subject: Re: [gmx-users] Get some specific frames of traj On 7/8/13 7:50 AM, Shima Arasteh wrote: > Thanks for your earlier suggestions. > I used the command > g_select -s npt_6.gro -f md_0_1.trr -select 'resname SOL and within 0.1 of > (36.0, 36.0, 63.0)' -seltype res_com -selrpos res_com -os > to find water molecule around a specified coordinate. But I get this error: > Input error or input inconsistency: > selection(s) could not be parsed > > > Would you please help me with this command? I have not yet tried g_select > command. > g_select -select 'help all' provides a huge amount of information. Have you tried passing a .tpr file to -s instead? Are your units right? It would seem your box is very big. -Justin -- ================================================== Justin A. Lemkul, Ph.D. Postdoctoral Associate 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 ================================================== -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
