[gmx-users] g_energy

Chih-Ying Lin chihying2008 at gmail.com
Thu Jun 18 23:49:16 CEST 2009


Hi
I have read the manual , Appendix C.
After the command g_energy =>


Energy                      Average       RMSD     Fluct.      Drift  Tot-Drift
-------------------------------------------------------------------------------
Potential                   -196428    372.215    340.852    5.18038    518.043
Kinetic En.                 37754.5    219.122    219.116  0.0585484     5.8549
Total Energy                -158674    302.504    261.985    5.23893    523.899
Temperature                 301.814    1.75169    1.75164 0.000468047  0.0468051
Pressure (bar)              346.087    165.538    165.471   0.162984    16.2986
Heat Capacity Cv:      12.4724 J/mol K (factor = 3.36849e-05)


What is the definition of RMSD, Fluct. Drift, Tot-Drift?

Thank you
Lin



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