On 11/12/18 7:14 AM, Rahma Dahmani wrote:
Hi GMX users, i double checked in my topology and gro files that i am using the same moleculetype ( LIG and WAT) but when i run grompp for T equilibration i get an error message """" Group WAT referenced in the .mdp file was not found in the index file """" PS: i am not using an index file and i modified tc-grps, in nvt.mdp file , to : tc-grps = LIG WAT .
The error means that "WAT" is not a valid group. What is it in your topology? The default water [moleculetype] in all GROMACS topologies is "SOL," not "WAT."
-Justin -- ================================================== Justin A. Lemkul, Ph.D. Assistant Professor Virginia Tech Department of Biochemistry 303 Engel Hall 340 West Campus Dr. Blacksburg, VA 24061 jalem...@vt.edu | (540) 231-3129 http://www.thelemkullab.com ================================================== -- 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.
