Dear All, I am simulating a protein in water to check the ligand movement over a time span. I have minimized the system in STEEP and CG and after that heated from 0K - 300K within a time span of 300 ps. Then, I performed the NPT production runs. In two clusters I have got different results, like in one I see the ligand came out of the protein and in other it stayed inside the protein cavity, after a same (comparable) time duration. Now, while running the same job (same .mdp file) in different numbers of cores (in the same machine) I'm getting different behaviors, e.g., in protein ligand distance plots etc. I don't know the reason behind this. I'm running all my jobs in gromacs-4.5.5 version. Recently I have visited this post [ http://redmine.gromacs.org/issues/1012 ], but could not able to conclude properly. Anyone's help would be greatly appreciated.
Thanks and regards Tarak ** -- gmx-users mailing list gmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists