Dear Justin Thank you for yoyr Previuos reply I am using Gromos96 53a6
so i am using the following parameters ns_type = grid nstlist = 5 rlist = 0.9 rcoulomb = 0.9 rvdw = 1.4 is this value is reasonable ? But when i run the grommp i got warnings as follows nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting nstcomm to nstcalcenergy NOTE 2 [file CNTPEPnvt.mdp]: You are using a cut-off for VdW interactions with NVE, for good energy conservation use vdwtype = Shift (possibly with DispCorr) NOTE 3 [file CNTPEPnvt.mdp]: You are using a cut-off for electrostatics with NVE, for good energy conservation use coulombtype = PME-Switch or Reaction-Field-zero if Chnge vdwtupe=shift with disspCorr = DispCorr = EnerPres I have got the error as follows WARNING 2 [file CNTPEPnvt.mdp]: The sum of the two largest charge group radii (0.498722) is larger than rlist (0.900000) - rvdw (1.400000) How to to Avoid this error? (Due to warning grompp_d terminated ) Thanks In Advance -- 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
