Yeah, I just checked and GMX < 4.6 does not come with Verlet (the list I mean, not the integration).
/J On Tue, Jun 6, 2017 at 5:45 PM, João Henriques <joao.m.a.henriq...@gmail.com > wrote: > 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.