[gmx-users] How to get the .gro file for MgO surface

Justin Lemkul jalemkul at vt.edu
Wed Apr 15 04:13:42 CEST 2015

On 4/14/15 10:10 PM, zhp1006 wrote:
> Dear you,
>                   Does anyone know how to get the .gro file for MgO surface?   The pdb2gmx and Prodrg could not do that.

Both of those are tools primarily for building topologies.

If you have coordinates in a different format and want to convert to .gro (which 
is not necessary), simply use editconf.  If you need to build a topology, 
probably x2top is the best bet.



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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