[gmx-users] g_energy

[Justin A. Lemkul]

Chih-Ying Lin wrote:
> 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?
> 

Quoted from the manual, section D.28:

"Average and RMSD are calculated with full precision from the simulation (see 
printed manual). Drift is calculated by performing a LSQ fit of the data to a 
straight line. Total drift is drift multiplied by total time. The term 
fluctuation gives the RMSD around the LSQ fit."

-Justin

> Thank you
> Lin
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-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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