Hello all,<br><br>I am getting error in pr dynamics when I run mdrun for a protein consist of two chains with 326 residues each. <br><br>The error is as follows:<br><br clear="all">Program grompp, VERSION 3.3<br>Source code file:
readir.c, line: 1131<br><br>Fatal error:<br>Not enough ref_t and tau_t values!<br>-------------------------------------------------------<br><br><br><br>I want to perform simulation at 300 K. But how much tau_t value can I vary ?
<br><br>The mdp file used for the simulation is as follows:<br>Can anybody tell me whats wrong here ?<br><br><br>Thanking you in advance ........................<br><br><br><br>title = none<br>cpp = /usr/bin/cpp
<br>define = -DPOSRES<br>constraints = all-bonds<br>integrator = md<br>dt = 0.001 ; ps !<br>nsteps = 500000 ; total 500 ps.<br>nstcomm = 1
<br>nstxout = 250<br>nstvout = 1000<br>nstfout = 0<br>nstlog = 10<br>nstenergy = 10<br>nstlist = 10<br>ns_type = grid<br>rlist =
0.9 ;nm<br>coulombtype = PME<br>rcoulomb = 0.9 ;nm<br>rvdw = 1.4<br>fourierspacing = 0.12<br>fourier_nx = 0<br>fourier_ny = 0<br>fourier_nz = 0
<br>pme_order = 4<br>ewald_rtol = 1e-5<br>optimize_fft = yes<br>; Berendsen temperature coupling is on in three groups<br>Tcoupl = berendsen<br>tau_t =
0.5 0.5<br>tc_grps = protein sol<br>ref_t = 300 300<br>; Pressure coupling is on<br>Pcoupl = berendsen<br>pcoupltype = isotropic<br>tau_p = 1.0
<br>compressibility = 4.5e-5<br>ref_p = 1.0<br>; Generate velocites is on at 300 K.<br>gen_vel = yes<br>gen_temp = 300.0<br>gen_seed = 173529<br><br><br><br>-- Dhananjay
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