[gmx-users] mismatch between energies of sequential minimization runs

Hi, I am running 2 sequential minimizations with the same mdp file. As expected the second minimization stops in step zero and the resulting structures of the 2 minimization runs are identical (RMSD=0.0). But, the energies of the last step of the first minimization (step 14) and the zero step

[gmx-users] detailed energies per interaction

Hi, How can I get detailed energies per interaction (that is bonding and non-bonding terms for each pair/threesome/foursome of atoms) in Gromacs? Thanks, Efrat-- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at

[gmx-users] OPLS-AA topologies for ATP

Hi, Does anyone have OPLS-AA topologies for ATP? Thanks, Efrat-- gmx-users mailing listgmx-users@gromacs.org 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.

[gmx-users] Gromacs test sets

Hi everyone, I have just installed Gromacs (version 4.0.7), run the test sets (gmxtest-4.0.4) and got few failures. I looked at the relevant 'checkpot.out' and 'checkvir.out' files as suggested in previous messages. For the 'complex' tests I got no differences in the 'checkpot.out', only in