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

From: Liao <liaojunzhuo.aliyun.com>
Date: Fri, 24 Sep 2021 03:36:55 +0800

Dear Amber experts,
While going thru some of the AMBER tutorials on the official website, and reading into the LIE method (http://ambermd.org/tutorials/advanced/tutorial24/liew.php), it seems that LIE is actually direct calculation of binding energy in explicit solvent, is this correct?
If so, what is the essential difference, or advantage/disadvantage between LIE and this other tutorial method, Host-Guest in Explicit Water Example (http://ambermd.org/tutorials/advanced/tutorial21/index.php)? I always read that explicit solvent energies are very hard to converge and would require long runs. The Host-Guest method in Explicit Water I had also tried as part of my research. The one difference I notice is that LIE considers only van der waals and electrostatic energies only, while the Host-Guest tutorial methods considers the total potential energy. But then again, did LIE overcome the explicit solvent energy convergence problem, like it wasn't much of a problem at all?
Thank there.
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Received on Thu Sep 23 2021 - 13:00:02 PDT
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