[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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