Well, the problem was solved at the end, please don't bother answering.
Following the advise of one of the Orca developers, Christoph, I changed QMMMscheme to normal instead of ONIOM and disabled periodic boundary conditions. Now the files are extracted normally. for further reference, one should get in the working directory these files, important for the calculation: basename.LJ basename.LJ.excl basename.pc basename.pcgrad M. -- View this message in context: http://gromacs.5086.n6.nabble.com/Gromacs-Orca-QMMM-LJ-coefficients-problem-tp4999490p4999494.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users * Only plain text messages are allowed! * 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 [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
