[gmx-users] Group WAT referenced in the .mdp file was not found in the index file
jalemkul at vt.edu
Tue Nov 13 01:01:42 CET 2018
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 A. Lemkul, Ph.D.
Virginia Tech Department of Biochemistry
303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
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