Juliette N. wrote:
Hello,
I have a quick question about g_energy output. Can anyone descrive how
the statistical info below are calculated?
In literature I see for instance electrostatics is reported as: XXX + /
- Y. Where Y is deviation or something like that. Which of the RMSD or
Tot-Drift is giving Y ?
Most of these terms are explained in the second paragraph of the g_energy -h
output. I believe RMSD is the standard deviation; check the code to be sure.
-Justin
g_energy:
Energy Average Err.Est. RMSD Tot-Drift
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Thanks,
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
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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