[gmx-users] Doubt from topology creation using g_x2top
jalemkul at vt.edu
Sat Feb 18 23:13:44 CET 2017
On 2/18/17 1:26 PM, rakesh.pant at students.iiserpune.ac.in 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.
This means your .n2t file does not correctly (or uniquely) specify the atom
connectivity in a way that g_x2top can resolve correctly.
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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