On 6/14/17 10:52 PM, Kingsley Theras Primus Dass . wrote:
Hii I am trying out the umbrella sampling tutorial. I finished generating a series of coordinate file , but when i run the perl script the summary_distance.dat doesnt generate the COM distance value .... What would be the possible reason for this ?
People keep reporting this and I never find out why, but the advice is the same - abandon the script and try one of the calls to gmx distance yourself. It will print an error that you can diagnose. Probably your index file isn't set up correctly. If you do work it out, please report back so I know if there's actually something wrong (the script itself is quite trivial so I know that's not the problem, but maybe something about the call to gmx distance is).
-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.
