THere is documentation available in the manual and at wwwuser.gwdg.de/~ggroenh/qmmm.html
If you need a SP computation, do a zero-step MD run: nsteps=0 Frequencies can only be computed numerically I think, but I never tried this. Best, Gerrit > 7. QMMM settings ([email protected]) > > > > Dear Gerrit, > > I am using Gromacs/Gaussian for qmmm-calculations. From the manual I > could only find the instructions for how to use qmmm the "normal way", > i.e. fill in the mdp file, but I learned from other Gromacs users that > adding additional keywords was possible. How? Where do I put them? > Is there any documentation available on what the standard settings > are? i.e. every default qm step is a single-point calculation, right? > Is a zero point calculation included yet? If not, how can I change > from SP to frequency calculation? > > Best wishes and thanks in advance, Ilona > > > ------------------------------ > > _______________________________________________ > gmx-users mailing list > [email protected] > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > > End of gmx-users Digest, Vol 64, Issue 17 > ***************************************** > _______________________________________________ gmx-users mailing list [email protected] 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 [email protected]. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
