[gmx-users] genion error sol not continuous
jalemkul at vt.edu
Fri May 15 23:22:03 CEST 2015
On 5/15/15 4:53 PM, James Lord wrote:
> Hi Justin,
> Thanks for your email. I have modified it and the topology looks fine to me or
> at least I can't see any problem with it but still genion does not like it?
> Would please have a look?
I don't know what I'm supposed to be looking at, and without the chain
topologies it's impossible to troubleshoot. Please upload a *complete* archive
(.tgz) of all files (coordinates, topologies - .top and .itp, force field, etc)
needed to execute grompp to reproduce the problem. Also provide the exact
command you're issuing.
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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