Hello, I am trying to equilibrate a ionic liquid system (EMI-BF4) in Gromacs 4.0.5 version. I am getting the following error during the minimization. Is there any problem in input file.
I got following error: Nilesh Fatal error: The box size in direction X (1.799866) times the triclinic skew factor (1.000000) is too small for a cut-off of 0.900000 with 2 domain decomposition cells, use 1 or more than 2 processors or increase the box size in this direction Here is my pr.mdp file title = cpeptid position restraining cpp = /usr/bin/cpp constraints = none integrator = md dt = 0.002 ; ps ! nsteps = 200000 ; total 1.0 ps. nstcomm = 1 nstxout = 10 nstvout = 1000 nstfout = 0 nstlog = 10 nstenergy = 10 nstlist = 10 ns_type = grid rlist = 0.9 coulombtype = PME vdwtype = cut-off rcoulomb = 0.9 rvdw = 0.9 fourierspacing = 0.12 fourier_nx = 0 fourier_ny = 0 fourier_nz = 0 pme_order = 4 ewald_rtol = 1e-5 optimize_fft = yes ; Berendsen temperature coupling is on Tcoupl = Berendsen tau_t = 0.1 tc-grps =system ref_t = 600 ; Pressure coupling is on Pcoupl = Berendsen pcoupltype = isotropic tau_p = 0.5 compressibility = 4.5e-5 ref_p = 1.0 ; Generate velocites is on at 300 K. gen_vel = yes gen_temp = 600.0 gen_seed = 173529 _______________________________________________ gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
