Dear gmx users, I am running a QM/MM optimization using the interface with Orca and the bOPT=Yes option. I departed from a snapshot taken from a MM molecular dynamics simulation. The calculation starts running well, and the QM part converges successfully after 29 optimization cycles. However, at this point, and after printing "OPTIMIZATION RUN DONE" in the Orca output, I get the next error:
Error: number expected in COORDS/FirstCoordinate ATOM-NO 2 And looking at the Orca input, I see that the coordinates of some atoms are not properly printed out and instead "nan" is written. So, I do not if the error is due to a bad initial geometry (but then I expect a converge error) or there is something I am missing. Any help will be appreciated. Jon -- View this message in context: http://gromacs.5086.n6.nabble.com/Gromacs-Orca-coordinates-error-tp4999517.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- gmx-users mailing list gmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
