[gmx-users] Invalid order for directive atomtypes
jalemkul at vt.edu
Mon Sep 21 15:09:42 CEST 2015
On 9/21/15 9:07 AM, Daniele Veclani wrote:
> So I have to make a single .itp file with the parameters of the solute and
You can approach it one of several ways (again, this is in the archive many
times over), but all that matters is that any force field-level directive
[*types] must appear before any [moleculetype] appears.
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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