Dear Gromacs, I'm trying to build a QM/MM with gromacs as MM. The thing would be run by ASE-simulation environment (https://wiki.fysik.dtu.dk/ase/).
Question: I'm trying to get the potential energy of a single atomic configutation. Is it possible to get the potential energy of a given configuration with more than 5 digits? Both the log file and gmxdump -e give me only 5 digits. The .mdp file I used is below. terveisin, Markus ;======================================================= ;Gromacs input file ;Created using the Atomic Simulation Environment (ASE) ;======================================================= rlist = 0.0 ; nstlist = 1 ; pbc = no ; integrator = md ; md: molecular dynamics(Leapfrog), rvdw = 0.0 ; nstlog = 1 ; nstenergy = 1 ; rcoulomb = 0.0 ; energygrps = System ; ns_type = grid ; nsteps = 0 ; nstfout = 1 ; define = -DFLEXIBLE ; flexible/ rigid water -- --www=http://www.iki.fi/markus.kaukonen [email protected] --office: Karjaan lukio --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 * 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 [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
