On Tue, Dec 23, 2014 at 9:33 PM, Jinfeng Huang <wwsshhjjff00.163.com> wrote:
> someone else have done this structure before.
>
>
>
>
> the DELTA G gas is expected to be -100kcal/mole ~0.
>
> the DELTA G solv is expected to be 0~100kcal/mole.
>
Well the energies you reported are not at all unusual, so nothing
indicates to *us* that anything is wrong.
If someone else did that structure and got different answers, then you
obviously did things differently than that other person, and those
differences are probably causing your answers to be different than theirs.
This doesn't sound to me like something that anybody on this list can
actually help with -- you will need to investigate the root cause of this
discrepancy yourself (because there does not appear to be anything wrong
with Amber to us).
Good luck,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Tue Dec 23 2014 - 20:00:02 PST
