[gmx-users] md.log question

Rui Qiao ruiqiao at ews.uiuc.edu
Sun Feb 10 21:01:35 CET 2002

Dear All:
       I am doing some simulation using Gromacs, when I look at the
md.log file today, I find that the energy has a NaN there, i.e.

           Energies (kJ/mol)
        LJ (SR)   Coulomb (SR)   Coulomb (LR)      Potential    Kinetic
            nan            nan   -3.76832e+04            nan
   Total Energy    Temperature Pressure (bar)
            nan    2.99925e+02    6.97891e+02

           Step           Time         Lambda      Annealing
           5000        7.50000        0.00000        1.00000

        What a nan means? Also, why the pressure is so high? My simulation
is some water molecular in a channel (water density 1g/cm^3).

        can someone enlight me?           



Rui Qiao
Research Assistant
Beckman Institute, UIUC

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