[gmx-users] Invalid order for directive atomtypes

Justin Lemkul jalemkul at vt.edu
Mon Sep 21 14:59:09 CEST 2015

On 9/21/15 8:53 AM, Daniele Veclani wrote:
> Dear Justin.
> Thanks for you quick answer,
> I checked the your suggested link.
> But I have that both molecules (solvent and solute) introduce new atoms
> types.
> How can I do??

Group them together and introduce them before any ligand [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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