[gmx-users] rerun under non-bonded E. terms

Justin Lemkul jalemkul at vt.edu
Fri May 8 16:45:05 CEST 2015

On 5/8/15 10:43 AM, Albert Solernou wrote:
> Thanks Justin,
> by removing all the bonded terms from the topology you mean edit
> "topol_Protein_chain_A.itp"  and remove the sections "bonds", "pairs", "angles",
> and "dihedrals"?

Yes, but of course this renders the topology nonfunctional, so make sure you 
keep a backup.  This applies to any and all topologies that have any bonded 
terms in them.



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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