On 10/30/13 11:42 AM, jwill...@andrew.cmu.edu wrote:
Hey everyone,
If I ran my simulations with periodic boundary conditions, is there a way
in Gromacs to get a trajectory file tracking the diffusion of the
molecules in the first time frame (i.e. not allow them to exit one side of
the box and reenter the other side)?
trjconv -pbc nojump
-Justin
--
==================================================
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
jalem...@outerbanks.umaryland.edu | (410) 706-7441
==================================================
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
* Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
