All Deadr Hi
we want to run a protein-ligand MD simulation, when we use mdrun (mdrun -s em.tpr -nt 4 -o em.trr -c complexpr.gro -e em.edr) we have not any error but the run written killed: Steepest Descents: Tolerance (Fmax) = 1.00000e+03 Number of steps = 400 Killed can anyone help please? thanks On Sun, Oct 18, 2015 at 10:36 AM, محمد گره گشا <m.gerehgo...@gmail.com> wrote: > All dears > > > we doing MD by oplsa ff for protein-ligand complex that we take from > Autodock. we do this steps to add ligand as a residue at residue database, > but when run grompp we face this error > > ERROR 1 [ file LIG.itp, line 401 ]: > > No default proper Dih. types > > Fatal error: > > There was 1 error in input file(s) > > > > can you help we please? > > so thank you. > > We attached LIG.itp > -- 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.
