Dear All, Sorry to trouble you with the same question, but my question from last friday was probably badly formulated, so I'll try again.
Assume our system consists of ten atoms (atom indexes 1-10). It has two groups, group A has atoms 1, 7, 9 group B has atoms 2-6, 8, 10 Is it possible (either during the run or by postprocessing) to get the total energies associated to groups A and B (thus E_tot = E_tot(A) + E_tot(B) )? If not, what would be easiest strategy to hack this out? Would it be g_energy or g_enemat or something else? 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
