On 5/22/17 6:47 AM, ZHANG Cheng wrote:
Dear Joao, Sorry, I forgot. Thank you for reminding me. Is that all right now? Is that true that NVT needs to change two lines, while NPT and production run only need to change one line?
Yes. -Justin
Yours sincerely Cheng 1) In the NVT: ref_t = 370 370 ; reference temperature, one for each group, in K gen_temp = 370 ; temperature for Maxwell distribution 2) In the NPT: ref_t = 370 370 ; reference temperature, one for each group, in K 3) In the production run: ref_t = 370 370 ; reference temperature, one for each group, in K
-- ================================================== 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.
