[gmx-users] P-LINCS

[Justin Lemkul]

On Fri, Nov 22, 2013 at 5:16 AM, akn <akafali84 at hotmail.com> wrote:

> Hi,
>
> I want to use bond constraints for my system by using domain decomposition.
> Therefore parallel constraint algorithm is required. So I used P-LINCS bond
> constaraint algorithms, which is the parallel version of the LINCS
> algorithm. But when I choose P_lincs algorithm in grompp file it gives the
> error below;
>
>
> "Invalid enum 'P-LINCS' for variable constraint-algorithm, using 'Lincs'
> Next time use one of: 'Lincs' 'Shake'"
>
> How can I solve this problem?
>
>
grompp is telling you what the valid options are (as does the manual). If
you set "constraint_algorithm = lincs" and then run in parallel, P-LINCS is
used.

-Justin

-- 

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Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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