[gmx-users] Periodic Molecules

Justin Lemkul jalemkul at vt.edu
Tue May 29 17:53:04 CEST 2018

On 5/29/18 11:50 AM, Lakshman Ji Verma wrote:
> What difference it will make I keep Periodic molecules option True or False?
> I read the manual but couldn’t understand more than keeping it False will
> be faster.

The "periodic-molecules" option is for use with "infinite" systems like 
CNT, surfaces, etc. That is, the topology specifies bonds that always 
span a periodic boundary. This option is distinct from normal PBC.



Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


More information about the gromacs.org_gmx-users mailing list