On 1/15/14, 4:18 PM, rajat desikan wrote:
Hi Justin, Thanks for the reply. So, must I use a separate .mdp file with infinite cutoffs for both vdw and coulomb to get all the LR interactions correctly? Can you give me specific pointers about the settings?
Infinite cutoffs, zero steps, don't use constraints (so the coordinates don't change), then follow http://www.gromacs.org/Documentation/How-tos/Single-Point_Energy.
-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 ================================================== -- 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.
