Dear GROMACS users, I'm trying to run a QM-MM optimization. I solvate my protein and add ions then I do a classical optimization (just GROMACS). After that I run grompp with the following minim.mdp file (just showing qmmm options):
QMMM = yes QMMM-grps = Other QMmethod = RHF QMbasis = 3-21G QMMMscheme = Oniom QMcharge = -1 QMmult = 1 SH = no This creates the *.tpr file that use to run mdrun. I use the following *.ORCAINFO file: !PAL8 Quick-DFT VerySlowConv %scf Maxiter 300 end %pal nprocs 8 end The ORCA run quickly converges but after that mdrun run stops with a segmentation fault. Am I missing something in all of this? Any help would be greatly appreciated. Thanks Jose Tusell -- 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/Support/Mailing_Lists/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/Support/Mailing_Lists
