[gmx-users] Did not find any molecules of type ...

Justin Lemkul jalemkul at vt.edu
Fri Feb 19 19:10:10 CET 2016

On 2/19/16 1:07 PM, Marta Wisniewska wrote:
> Dear all,
> I'd like perform a free energy binding calculations. I defined my molecules
> by WAT moleculetype in topology and these same name in gro file. I didn't
> include a wat.itp file to .top file.
> During grompp command, it shown up an error:
> Fatal error:
> Did not find any molecules of type 'WAT' for coupling
> I checked out in Internet, but I didn't find any compatible solutions.
> Could you help me?

Apparently you did not define a [moleculetype] named WAT.  Note that residue 
names (e.g. what you're changing in the .gro file) are not relevant here. 
Without seeing your topologies (upload everything to a file-sharing service and 
provide a link if you'd like), there's not much more to go on.



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

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


More information about the gromacs.org_gmx-users mailing list