I think nstcalclr would only do something if you have longer range interactions to calculate (lr means longer than rlist). Therefore something has be longer than rlist for this to happen.
> Hi there, > > I am using gromacs-4.6.1 with this mdp file: > > integrator = md ; leap-frog integrator > nsteps = 3000000 ; 6.0 ns > dt = 0.002 ; 2 fs > nstxout = 0 ; save coordinates every 10 ps > nstvout = 0 ; save velocities every 10 ps > nstenergy = 5000 ; save energies every 10 ps > nstlog = 5000 ; update log file every 5 ps > nstcalcenergy = 100 ; > nstxtcout = 5000 ; xtc every 10 ps > xtc_precision = 100 > continuation = yes ; Restarting > constraint_algorithm = lincs ; holonomic constraints > constraints = all-bonds ; all bonds (even heavy atom-H bonds) > constrained > lincs_iter = 1 ; accuracy of LINCS > lincs_order = 4 ; also related to accuracy > ns_type = grid ; search neighboring grid cells > nstlist = 20 ; 10 fs > rlist = 1.0 ; short-range neighborlist cutoff (in nm) > rcoulomb = 1.0 ; short-range electrostatic cutoff (in nm) > rvdw = 1.0 ; short-range van der Waals cutoff (in nm) > nstcalclr = 10 > cutoff-scheme = Group > vdwtype = Cut-off > vdw-modifier = Potential-shift > coulombtype = PME ; Particle Mesh Ewald for long-range > electrostatics > pme_order = 4 ; cubic interpolation > fourierspacing = 0.16 ; grid spacing for FFT > coulomb-modifier = Potential-shift > tcoupl = V-rescale ; modified Berendsen thermostat > tc-grps = System ; two coupling groups - more accurate > tau_t = 0.1 ; time constant, in ps > ref_t = 300 ; reference temperature, one for each group, in > K > energygrps = complex Water ; group(s) to write to energy file > pcoupl = Parrinello-Rahman ; Pressure coupling on in NPT > pcoupltype = isotropic ; uniform scaling of box vectors > tau_p = 2.0 ; time constant, in ps > ref_p = 1.0 ; reference pressure, in bar > compressibility = 4.5e-5 ; isothermal compressibility of water, bar^-1 > refcoord_scaling = com > pbc = xyz ; 3-D PBC > DispCorr = EnerPres ; account for cut-off vdW scheme > gen_vel = no ; Velocity generation is off > gen-seed = 128742 > ; number of steps for center of mass motion removal > nstcomm = 1000 > > the mdout.mdp file says nstcalclr = 10, but gmxdump of the tpr file says > nstcalclr = 0. If I set rvdw = 1.4 (> rlist), gmxdump of the file tpr is > now correct to nstcalclr = 10. > I have double checked the manual but I couldn't find the reason of this > behaviour. > > is this a bug or am I doing wrong somewhere?? > > thanks for any helps > > > and > > > > > Andrea Spitaleri PhD > D3 - Drug Discovery & Development > Istituto Italiano di Tecnologia > Via Morego, 30 16163 Genova > cell: +39 3485188790 > -- > 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 > -- 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
