[gmx-users] Doubt from topology creation

Justin Lemkul jalemkul at vt.edu
Tue Feb 21 19:00:58 CET 2017

On 2/21/17 10:05 AM, Rakesh Pant wrote:
> Dear all,
> I am trying to create a topology for a molecule using g_x2top and have
> defined all the atoms with connectivity in *atomname.n2t* file with
> different opls no. for all different types of atoms.
> But when I create topology, it does not identify all different atomtypes
> and takes one common opls no. for some of the atoms.
> I have attached the pdb file and .n2t file.

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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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