My .mdp file is following: title = spce cpp = /lib/cpp integrator = md cutoff-scheme = verlet nsteps = 50000 nstlist = 10 dt = 0.001 pbc = xyz coulombtype = pme rlist = 1.2 rvdw = 1.2 rcoulomb = 1.2 rcoulomb_switch = 1.0 rvdw_switch = 1.0 gen_vel = yes gen_temp = 290 gen_seed = 4545 DispCorr = Ener ; Pressure coupling Pcoupl = berendsen Pcoupltype = isotropic ; Time constant (ps), compressibility (1/bar) and reference P (bar) tau_p = 1.0 compressibility = 4.5e-5 ref_p = 1.0 ; Temperature coupling Tcoupl = berendsen ; Groups to couple separately tc-grps = System ; Time constant (ps) and reference temperature (K) tau_t = 0.1 ref_t = 290 nstxout = 5000 nstvout = 0 nstfout = 0 ; Checkpointing helps you continue after crashes ;nstcheckpoint = 1000 ; Output frequency for energies to log file and energy file nstlog = 1000 nstenergy = 1000 emtol = 0.8
04.07.2013, 12:53, "Sergey" <gandalfg...@yandex.ru>: > Dear users, > > I'm trying to run MD with SWM4-DP model (data from > http://virtualchemistry.org), but I always have error: > "Can not invert matrix, determinant =". > > I did energy minimization etc. but it don't help... > > May be someone have complete stuff of files for > shell MD, including .mdp file ? > > Sergey > -- > 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 -- "Подлость не позволяет летать. Это общий закон птиц" Кар-Карон -- 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
