Dear All, I'm planning to build a qm/mm interface using ase package (https://wiki.fysik.dtu.dk/ase/ ).
Question: Is it possible to divide the system in two (or more) groups say group1: qm group2 : mm and get the total energy assoaciated to each of the groups? (both bonded and non-bonded interactions). terveisin, Markus -- --www=http://www.iki.fi/markus.kaukonen [email protected] --office: 1st year student at Helsinki University --home: Viinirinne 3 F 12, 02630 Espoo, FIN --tel: h 045-1242068 -- gmx-users mailing list [email protected] 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 [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
