Hi! I'm not sure Verlet was already implemented in GMX 4.5.5, but check the manual for that version (or the closest one).
Cheers, /J On Tue, Jun 6, 2017 at 3:27 PM, <mohammad.r0...@yahoo.com> wrote: > Hi All, > I have used below mdp options in GROMACS version 5.0.4. ; minim.mdp - used > as input into grompp to generate em.tpr > integrator = steep ; Algorithm (steep = steepest descent > minimization) > emtol = 1000.0 ; Stop minimization when the maximum force > < 1000.0 kJ/mol/nm > emstep = 0.01 ; Energy step size > nsteps = 50000 ; Maximum number of (minimization) steps > to perform > > ; Parameters describing how to find the neighbors of each atom and how to > calculate the interactions > nstlist = 1 ; Frequency to update the neighbor > list and long range forces > cutoff-scheme = Verlet > ns_type = grid ; Method to determine neighbor > list (simple, grid) > coulombtype = PME ; Treatment of long range > electrostatic interactions > rcoulomb = 1.0 ; Short-range electrostatic cut-off > rvdw = 1.0 ; Short-range Van der Waals cut-off > pbc = xyz ; Periodic Boundary Conditions > (yes/no)Now, I want to use it in GROMACS version 4.5.5. But I got the error > which said that the cutoff-scheme is not recognized. what should I write > instead of "cutoff-scheme" in this version? > Thanks,Mohammad > -- > 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. -- 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.