On 1/19/14, 11:16 AM, Albert wrote:
Hello: I am running command: grompp -f sample.mdp -c merge.pdb -p topol.top -o input.tpr -n but it failed with following messages: NOTE 1 [file sample.mdp]: Setting nstcalcenergy (100) equal to nstenergy (50) NOTE 2 [file sample.mdp]: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting nstcomm to nstcalcenergy Generated 71623 of the 71631 non-bonded parameter combinations Generating 1-4 interactions: fudge = 1 Generated 45719 of the 71631 1-4 parameter combinations ERROR 1 [file topol.top, line 23560]: No default U-B types
Google knows about dozens of posts about this error. The list is archived for a reason!
-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 [email protected] | (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 [email protected].
