On 5/29/14, 3:41 PM, ANDRES ADOLFO ORTEGA GUERRERO wrote:
Should i try instead different pull MD(changing the pbcatom, CNT's COM, velocity,force) , in order to get new configuration for an umbrella sampling simulation and a PMF in z Axis calculation, until i´ll get no rotation in the CNT?
There may be other options, sure, but realize that no one on the list has sufficient information based on your description or stated goals to really tell.
or can i used this MD, to get the configuration for the Umbrella Sampling??
It sounds like your observed behavior is non-physical and does not necessarily address what you're trying to study. Based on the information at hand, I'd say no.
-Justin -- ================================================== Justin A. Lemkul, Ph.D. Ruth L. Kirschstein NRSA 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 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.
