[gmx-users] None constraints and l-bfgs.
jalemkul at vt.edu
Wed Jul 29 13:36:33 CEST 2015
On 7/29/15 7:30 AM, Dawid das wrote:
> Dear Gromacs Experts,
> I am trying to run l-bfgs minimization with following options (apart from
> integrator = l-bfgs ; (other: cg, l-bfgs)
> constraints = none ; no constraints
> but I still get a message that l-bfgs does not work with constraints so I
> should either change to cg or steep (which work) or remove constraints.
> Aren't my constraints removed with the keyword above? I also use restraints
> but this is a different case, isn't it?
It has nothing to do with restraints. If you have water molecules, they are
constrained with SETTLE by default. To turn that off you would need "define =
-DFLEXIBLE" but you should subsequently re-minimize with constraints to avoid
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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