[gmx-users] Anybody please explain this log message?

Vishal Vaidyanathan vvishal at stanford.edu
Wed Aug 14 10:49:13 CEST 2002

  Attached below is a snippet of md.log when I run a  simulation with
increased time step, dummy hydrogens and without pbc.

  nstcomm was set to -1 to remove rotational motion and the integrator
used is sd. Setting/unsetting T and/or P coupling does not seem to have
any effect on this.

  I don't get any LINCS warning or errors and the trajectory seems
reasonable on visualisation.

  Does anyone know what these messages mean? Is the trajectory valid?

  Thanks a lot,


Large VCM(group rest):      0.01488,     -0.02237,      0.03087, ekin-cm:
Group rest with mass   1905.01172, Ekrot      1.09969 Det(I) =
  COM:     -0.73445      -1.49617       2.30917
  P:       -0.60753      -8.48648      35.31365
  V:       -0.00032      -0.00445       0.01854
  J:       -3.65605     -21.78838     -20.26941
  w:       -0.01412      -0.04088      -0.06202
Inertia tensor (3x3):
   Inertia tensor[    0]={ 2.34860e+02,  4.84612e+01,  5.69241e+01}
   Inertia tensor[    1]={ 4.84612e+01,  1.74373e+02,  1.05347e+02}
   Inertia tensor[    2]={ 5.69241e+01,  1.05347e+02,  4.74710e+02}


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