Re: [AMBER] EVB xch_* values

From: David A Case <>
Date: Mon, 29 Jan 2018 12:14:51 -0500

On Tue, Jan 23, 2018, Stregone wrote:
> I am working in a reaction that I expect to simulate using EVB.
> I have not found real information about the xch_cnst(:) %xcnst
> {real}. Constant exchange parameter. for xch_type > constant Where do I
> take that value from ??

It's been a long time, but I think that coupling value has to be determined
by running simulations on a model system, and comparing the results to some
experimental data. The general approach of EVB is to establish parameters on
a simple or small system (comparing to experiment or quantum chemistry), and
then to assume that using the same parameters in a more complex environment
(e.g. in solvent, or in a solvent/enzyme environment) will allow one to
assess the effect of the complex environment on the reaction.

That said, I don't have any detailed help to offer about to estimate this


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Received on Mon Jan 29 2018 - 09:30:04 PST
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