Hello Users<br> <br> I am using gromacs 3.3 with g43a1 force field.<br> <br> I am running a MD without any position restraints. <br> After around 770 ps system stoped running with an error "could not write energies".<br> what could be the problem?<br> waiting for an early reply<br> <br> Thanks in advance<br> <br> with regards<br> Aneesh<br> <br> following is the part of log file<br> Energies (kJ/mol)<br> G96Bond G96Angle Proper Dih. Improper Dih. LJ-14<br> 2.12163e+03 3.41254e+03 1.42482e+03 1.04269e+03 4.50126e+02<br> Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential<br>
2.43870e+04 1.06622e+05 -7.33872e+05 -9.53957e+04 -6.89807e+05<br> Kinetic En. Total Energy Temperature Pressure (bar)<br> 1.26392e+05 -5.63415e+05 3.00768e+02 1.69426e+02<br> <br> Step Time Lambda<br> 386000 772.00006 0.00000<br> <br> Rel. Constraint Deviation: Max between atoms RMS<br> Before LINCS 0.048496 2033 2034 0.013339<br>
After LINCS 0.000026 269 271 0.000003<br> Energies (kJ/mol)<br> G96Bond G96Angle Proper Dih. Improper Dih. LJ-14<br> 2.21432e+03 3.34757e+03 1.50922e+03 9.45264e+02 4.92081e+02<br> Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential<br> 2.46610e+04 1.04777e+05 -7.32472e+05 -9.54459e+04 -6.89972e+05<br> Kinetic En. Total Energy Temperature Pressure
(bar)<br> 1.26415e+05 -5.63557e+05 3.00823e+02 -3.26087e+01<br> <br> Step Time Lambda<br> 386100 772.20001 0.00000<br> <br> Rel. Constraint Deviation: Max between atoms RMS<br> Before LINCS 0.060718 968 969 0.014659<br> After LINCS 0.000015 602 605 0.000002<br> <br>
-------------------------------------------------------<br> Program mdrun, VERSION 3.3<br> Source code file: enxio.c, line: 343<br> <br> Fatal error:<br> could not write energies<br> -------------------------------------------------------<br> following is my input file<br> <br> integrator = md <br> dt = 0.002 <br> nsteps = 125000 <br> nstxout = 100<br> nstvout = 100<br>
nstlog = 100<br> nstenergy = 100<br> nstxtcout = 0<br> energygrps = protein sol MG2+<br> nstlist = 10<br> ns_type = grid<br> rlist = 1.0<br> coulombtype = PME<br>
rcoulomb = 1.0<br> vdwtype = cut-off<br> rvdw = 1.0<br> pbc = xyz<br> tcoupl = berendsen<br> tc-grps = protein sol MG2+<br> tau_t = 0.1 0.1 MG2+<br>
ref_t = 300 300 300<br> Pcoupl = berendsen<br> Pcoupltype = isotropic<br> tau_p = 1.0<br> compressibility = 4.5e-5<br> ref_p = 1.0<br> gen_vel = yes<br> gen_temp = 300<br>
gen_seed = 173529<br> constraints = hbonds<br> <br> <br> <br> <br> <BR><BR><p> 
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