Thank you so much, Prof Case.
Kind regards,
Stefan Ivanov
________________________________________
From: David Case [david.case.rutgers.edu]
Sent: Monday, January 23, 2017 12:45 PM
To: AMBER Mailing List
Subject: Re: [AMBER] Interpreting energy decomposition in Amber thermodynamic integration
On Sun, Jan 22, 2017, Stefan Ivanov wrote:
>
> What I meant was "What are the reported per-residue internal, VDW, and
> electrostatic energies?" Are they also averages of dV/dlambda for the
> given lambda value? If so, I would need to integrate the per-residue
> values between 0 and 1 to get meaningful numbers, correct?
Yes...dac
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Received on Mon Jan 23 2017 - 11:30:02 PST
