Dear All, I made a qm/mm implementation using gromacs as mm part. Qm part can be in principle any qm method (now only FHI-aims implemented). There can be more than one QM regions.
Documentation: https://wiki.fysik.dtu.dk/ase/ase/calculators/ase_qmmm_manyqm.html#module-ase_qmmm_manyqm terveisin, Markus -- --www=http://www.iki.fi/markus.kaukonen --markus.kauko...@iki.fi --office: Karjaan lukio --home: Viinirinne 3 F 12, 02630 Espoo, FIN --tel: h 045-1242068 -- 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
