Dear All, I am having a problem with OPLS FF.
If I simulated SAMs layer with only water layer (without any peptide and protein) using OPLS-AA + TIP3P in GPU system that simulation is simulated properly there is no problem. But if the same system I run using MPI (parallel gromacs) then water molecules are penetrating SAMs layer going toward Sulfure atoms and make a whole in SAM layer. I am confused why both system is giving me separate result? I want it to run in MPI. Can anyone solve this problem? Looking forward. Regards, Pratiti -- 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.
