Hi David, Always check which version a tutorial is written for. And also always mention which version you're running when posting a question/issue to the list. Now, with this error, I know you're running the (broken) GMX 3.3.2. The tutorial was written for 3.3.1, but will also work with 3.3.3.
Cheers, Tsjerk On Mon, Jan 25, 2010 at 6:41 PM, <david.lisgar...@canterbury.ac.uk> wrote: > Dear Users, > Re tutorial > http://www.nmr.chem.uu.nl/~tsjerk/course/md-tutorial/ > > > > After running comand: > > grompp -v -f pr.mdp -c 1LW9-EM-solvated.gro -p 1LW9.top -o 1LW9-PR.tpr > > and > > mdrun -v -deffnm 1LW9-PR (gave message Routine should not have been called: > > gmx_sumi) > also failed to produce 1LW9-PR.gro > > to proceed to next stage: > grompp -v -f nvt.mdp -c 1LW9-PR.gro -p 1LW9.top -o 1LW9-NVT.tpr > > Can anyone help, > > Many Thanks, > > David. > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > ________________________________ > > > -- > gmx-users mailing list gmx-us...@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > -- Tsjerk A. Wassenaar, Ph.D. Computational Chemist Medicinal Chemist Neuropharmacologist -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
