[AMBER] TI calculations

From: emanuele <falbo.emanuele.gmail.com>
Date: Wed, 4 Jul 2018 11:15:35 +0100

Dear adminastration,

I want to use the thermodynamic integration method to calculate the free
energy of a reaction A + e- → A- , and then get the redox potential from
the free energy. Now I would know how many calculations I should run for
this simply reaction, and in addition how to post-process the outputs?



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Received on Wed Jul 04 2018 - 03:30:02 PDT
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