On 10/20/14 7:47 PM, Tom wrote:
Dear Gromacs Developer, In the version of 5.0 or later, Gromacs has the functionalities of Non-equilibrium MD by assigning the group of acceleration. I am confused what is the difference between this acceleration and the previous functionality of Non-equilibrium Pulling. Pulling is to pull the group center of mass. Does NEMD/acceleration assign acceleration of each atoms (not center of mass) inside the group, like some external field of gravity ?
Yes. -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.
