[gmx-users] Potential energy calculation of protein by using g_energy

[Sunita Patel]

Dear gmx-users,

I have calculated poteltial energy of protein by using g_energy. In that
calculation I have selected the following entries. Finally all the
energies values are added and ploted vs time.

Could you tell me wheather this representation for potantial energy
calculation of protein alone (excluding SOL) is correct ?

Statistics over 3000001 steps [ 0.0000 thru 6000.0005 ps ], 5 data sets

Energy                      Average       RMSD     Fluct.      Drift
Tot-Drift
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Coul-SR:Protein-Protein    -340.969    51.8666    41.2845 -0.0181267    -108.76
LJ:Protein-Protein          -373.25    53.9348    38.0627  -0.022062   -132.372
Coul-LR:Protein-Protein           0          0          0          0          0
Coul-14:Protein-Protein     1423.63    29.0859    27.3847 0.00565878    33.9527
LJ-14:Protein-Protein       25.3756    14.1013    13.6039 -0.00214314   -12.8589


Thanks in advance.

Regards,
Sunita

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Sunita Patel
Biophysical Lab.,
Dept. of Chemistry,
Indian Institute of Technology(IIT) Bombay,
Powai, Mumbai, Maharashtra,
INDIA-400076.

Tel: (91)-22-25764176.
Email:sunita at chem.iitb.ac.in
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