Hello everyone... I have done a MD simulation of peptide using gromacs 4.6.5 both on CPU based system (intel based) I have run the same simulation in the GPU based system (NVIDIA quadra ) to test whether i get the siulialr results. I have taken care into the necessary modifications in the mdp files lile cut-off scheme.
But the results from the 50ns all-atom simulations with OPLS forcefield seems to be different . i.e the conformations that are resulting from the two runs are different... Can anybody suggest what other things are to be taken care apart from mdp file modifications while running on gpu, because the cpu based simulation run is giving the expected results. So now i need to utilize the gpu based system for further computing, i am just wondering how can reproduce the results in gpu based system...? Thank you Gurunath -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.