Hi, Recently I observed that grompp gives a different data estimate if I use either version 4.5.5 or 4.6. The difference in my case is roughly 100-fold for a small (18.000 atoms) system and all things being equal (same gro, top, index, and mdp file): Gromacs-4.5.5: 51428 MB Gromacs-4.6: 600 MB
I get the same estimate (huge) estimate whether I use the the binaries I compiled myself (w/o openMPI) or the ones present in the Ubuntu (12.04) repository. What could account for this difference? Thanks in advance, Jernej Zidar -- 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
