Dear David,
That makes sense, thanks a lot for your kind explanation!
Sincerely,
Songyan Xia
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________________________________
发件人: David A Case <david.case.rutgers.edu>
发送时间: Sunday, March 26, 2023 8:26:48 PM
收件人: Songyan Xia (LHS, 118010341) <songyanxia.link.cuhk.edu.cn>; amber.ambermd.org <amber.ambermd.org>
主题: Re: [AMBER] Thermodynamic Integration DV/DL output
On Sat, Mar 25, 2023, Songyan Xia (LHS, 118010341) wrote:
>Thanks for your kindly response to my question, but I still get a little
>bit confused that since TI region1 & TI region2 in output represent for
>system before & after certain perturbation (here TI region1 represents for
>system with ligand exist while region2 for ligand vanished system), then we
>should expect that the DV/DL values for these two systems should be differ
>from each other?
Think about the simple linear mixing case, where dV/dl = V(lambda=1) -
V(lambda=0). The dV/dl result is *not* reporting on "two" systems, but is
reporting on the difference between the two end states. There is a single,
common, value being reported by the two groups that are otherwise
concentrating the two end states.
....hope this helps....dac
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Received on Sun Mar 26 2023 - 20:30:03 PDT
