Re: [AMBER] Question regarding LIE calculations vs explicit solvent enthalpy calculations?

From: David A Case <>
Date: Thu, 23 Sep 2021 21:52:39 -0400

On Fri, Sep 24, 2021, Liao wrote:

> seems that LIE is actually direct calculation of binding energy in
>explicit solvent, is this correct?

No, this is not correct. LIE does not attempt to compute free energy
differences, but rather to compute a quantity that is sometimes (often?)
*correlated with* binding free energies.

Note that the weighting factors (alpha, beta, gamma in Fig.4 in the
tutorial) are far from one, and are only approximately universal. The LIE
estimate is intuitive, and fairly straightforward to compute. So it has its
pros and cons, which is why it shows up workflows like FEW.

...hope this helps....dac

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Received on Thu Sep 23 2021 - 19:00:02 PDT
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