[gmx-users] question

Justin Lemkul jalemkul at vt.edu
Thu Sep 29 16:55:50 CEST 2016



On 9/29/16 10:53 AM, ÁLVARO RODRIGO RUIZ FERNÁNDEZ wrote:
> Dear gromacs users:
>
> How I can multiply a box full of molecules from 1x1 to 2x2 ?, I know  I can
> use Avogadro but in this case it does not work, I think for the
> periodic boundary
> conditions. Thank you very much
>

gmx geconf -nbox x y z, where x y and z are the number of replicate boxes in 
each spatial dimension.

-Justin

-- 
==================================================

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
http://mackerell.umaryland.edu/~jalemkul

==================================================


More information about the gromacs.org_gmx-users mailing list