> On Feb 12, 2015, at 10:29 AM, George Tzotzos <gtzotzos.me.com> wrote:
>
> Both total and gas/solv and EEL/EGB
Those are very tightly coupled, and often cancel each other to a large extent. Keep in mind that it’s only the *total* potential energy that matters to statistical mechanics, not some arbitrary decomposition thereof. There is nothing inherently worrying (or even unusual) in the standard deviations you got.
By the way, the dominant contribution to the standard deviation of GAS/SOLV is EEL/EGB, respectively. So those two sets of standard deviations are the same thing. (gas = EEL + VDW + internal; solv = EGB + ESURF).
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Thu Feb 12 2015 - 09:00:02 PST
