On 12/5/13 10:28 AM, Steven Neumann wrote:
I guess I need to write [ exclusions ] as TUB is composed of other energygrps. I have 2516 atoms, that would be difficult to write [ exclusions ] manually, would you recommend any script? I am not programming :(
It's an easy loop. Every atom is excluded from all others. You just need to take care to not write repetitive exclusions (i.e. an exclusion of 1 2 is the same as 2 1), but that's simple to do.
Learning a simple scripting language is an essential skill; it will save you countless hours.
-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.