On 3/9/16 6:00 PM, Alexander Alexander wrote:
Dear Gromacs user, I was wondering why no .mtx file as hessian file was produced in my gmx mdrun? I used below command to submit my mdrun job: gmx mdrun -deffnm md -s md.tpr -mtx hessian.mtx -ntomp 4 -ntmpi 4 neither md.mtx nor hessian.mtx!?
It's only produced when running NMA. -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 jalem...@outerbanks.umaryland.edu | (410) 706-7441 http://mackerell.umaryland.edu/~jalemkul ================================================== -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
