[gmx-users] Invalid order for directive atomtypes

Justin Lemkul 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
> solvent?

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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