[gmx-users] Invalid order for directive atomtypes-
jalemkul at vt.edu
Fri Sep 4 20:56:04 CEST 2015
On 9/4/15 2:51 PM, Atila Petrosian wrote:
> Dear Justin,
> I confused. In your tutorial (protein-ligand) (
> you used the following lines (in my case, I did like you)
> ; Include Position restraint file
> #ifdef POSRES
> #include "posre.itp"
> *; Include ligand topology
> #include "drg.itp"*
> ; Include water topology
> #include "gromos43a1.ff/spc.itp"
> Why I encountered with error?
My example does not introduce new [atomtypes] into the force field. Yours does.
Hence your #include statement for lig.itp needs to precede any [moleculetype]
defined in the .top file. The simplest way to do this is just to move the
#include statement immediately after the #include for the parent force field.
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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