[gmx-users] Atom type SDMSO not found
jalemkul at vt.edu
Wed Jul 29 13:33:25 CEST 2015
On 7/29/15 12:48 AM, su wrote:
> Hello everyone
> I am doing protein-ligand simulation according to Justin's tutorial. After running gmx grompp command, i encountered following error:
> Fatal error:
> Atomtype SDMSO not found.
> Is this the force field matching problem? because i am not able to find out any such atom types in any of the generated files.
> Please guide me where the problem is. All other commands ran properly.
Some GROMOS force fields use SDMSO, others use SDmso, so it's probably just a
capitalization issue depending on which parameter set you're using.
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
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