[AMBER] EVB xch_* values

From: Stregone <stregone.protonmail.com>
Date: Tue, 23 Jan 2018 14:44:07 -0500

Dear AMBER users,

I am working in a reaction that I expect to simulate using EVB.
Till the moment, I have gone through part of the theory (including the articles
recommended in the manual, but I do not have access to
Warshel, A. Computer Modeling of Chemical Reactions in Enzymes and Solutions,),
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 ??

I do know that based on the manual, it is better to use the dist_gauss,
but I started with xch_cnst(:) , as it is the method where less variables I need to provide, moreover, there are some test files ($AMBERHOME/) that have the proper input.

Best Regards,
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Received on Tue Jan 23 2018 - 12:00:03 PST
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