[gmx-users] None constraints and l-bfgs.
jalemkul at vt.edu
Sun Aug 9 19:08:16 CEST 2015
On 8/9/15 11:40 AM, Dawid das wrote:
> Dear Justin,
> I still have problems with performing l-bfgs minimization.
> I use
> constraints = none ; no constraints
> define = -DFLEXIBLE
> in my *mdp file and in *top file there is nothing related to constraints.
> I still get this error that l-bfgs and constraints are not implemented.
> What am I missing?
Without seeing your files, no clue. Upload a tarball of all your inputs (.mdp,
topology(ies), coordinates) to a (non-spammy) file-sharing service and I'll take
> Dawid Grabarek
> 2015-07-29 13:32 GMT+01:00 Dawid das <addiw7 at googlemail.com>:
>> 2015-07-29 12:36 GMT+01:00 Justin Lemkul <jalemkul at vt.edu>:
>>> To turn that off you would need "define = -DFLEXIBLE" but you should
>>> subsequently re-minimize with constraints to avoid weird geometries.
>> I forgot about it. Thank you!
>> Dawid Grabarek
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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