Hello all, I am getting error in pr dynamics when I run mdrun for a protein consist of two chains with 326 residues each.
The error is as follows: Program grompp, VERSION 3.3 Source code file: readir.c, line: 1131 Fatal error: Not enough ref_t and tau_t values! ------------------------------------------------------- I want to perform simulation at 300 K. But how much tau_t value can I vary ? The mdp file used for the simulation is as follows: Can anybody tell me whats wrong here ? Thanking you in advance ........................ title = none cpp = /usr/bin/cpp define = -DPOSRES constraints = all-bonds integrator = md dt = 0.001 ; ps ! nsteps = 500000 ; total 500 ps. nstcomm = 1 nstxout = 250 nstvout = 1000 nstfout = 0 nstlog = 10 nstenergy = 10 nstlist = 10 ns_type = grid rlist = 0.9 ;nm coulombtype = PME rcoulomb = 0.9 ;nm rvdw = 1.4 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 in three groups Tcoupl = berendsen tau_t = 0.5 0.5 tc_grps = protein sol ref_t = 300 300 ; Pressure coupling is on Pcoupl = berendsen pcoupltype = isotropic tau_p = 1.0 compressibility = 4.5e-5 ref_p = 1.0 ; Generate velocites is on at 300 K. gen_vel = yes gen_temp = 300.0 gen_seed = 173529 -- Dhananjay
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