Dear All, I intend to run a membrane-protein system in GPU. I am slightly confused about the .mdp settings
Non-gpu settings (according to original CHARMM FF paper): rlist = 1.0 rlistlong = 1.4 rvdw_switch = 0.8 vdwtype = Switch coulombtype = pme DispCorr = EnerPres ;only usefull with reaction-field and pme or pppm rcoulomb = 1.0 rcoulomb_switch = 0.0 rvdw = 1.2 For cutoff-scheme = Verlet , shouldn't rvdw=rcoulomb? How should the above settings be modified? Thank you. -- Rajat Desikan (Ph.D Scholar) Prof. K. Ganapathy Ayappa's Lab (no 13), Dept. of Chemical Engineering, Indian Institute of Science, Bangalore -- 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
