[gmx-users] genion error sol not continuous
jjamesgreen110 at gmail.com
Fri May 15 22:53:17 CEST 2015
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?
On Fri, May 15, 2015 at 4:36 AM, Justin Lemkul <jalemkul at vt.edu> wrote:
> On 5/14/15 1:25 AM, James Lord wrote:
>> Hi all,
>> I am trying to neutralize this system (1HFX.gro) and genion is complaining
>> about solvent not being continuous,then I made the 1HFX_modified.gro in
>> I have replaced HOH from 1HFX.gro with SOL and cut paste them at the end
>> the file. I am expecting gromacs to do the reordering for SOL. Am I
> The topology needs to be modified in a similar manner. IIRC it is
> topological continuity that genion checks.
> 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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