Dear Users, Whenever I try to run an NVE simulation in GROMACS, I end up with a gradient in the potential , which is undesirable in NVE conditions.
Following is my mdp script: integrator = md nsteps = 1000000 dt = 0.001 nstxout = 100 nstvout = 100 nstenergy = 100 nstlog = 5000 nstxtcout = 0 continuation = yes constraint_algorithm = lincs constraints = all-bonds lincs_iter = 2 lincs_order = 4 ns_type = grid nstlist = 10 rlist = 1.6 rcoulomb = 1.2 rvdw = 1.2 coulombtype = PME-Switch pme_order = 4 fourierspacing = 0.16 rvdw-switch = 1.0 vdwtype = Shift tcoupl = no pcoupl = no pbc = xyz DispCorr = EnerPres gen_vel = no Can you kindly suggest what I might be doing wrong or what modifications are required in this script? -- Thanks & regards, *Saumyak Mukherjee* -------------------------------------- Senior Research Fellow, Prof. Biman Bagchi's Lab, Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore - 560012, Karnataka, India. ----------------------------------------------------- -- 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.