[AMBER] MM-GBSA calculation in temperature other than 298.15 K

From: Atila Petrosian <atila.petrosian.gmail.com>
Date: Wed, 16 Nov 2016 09:12:37 +0330

Dear Amber users.

I did MD simulation of my system (protein-ligand complex) in 330 K.

I used obtained trajectory for MM-GBSA calculation. But in output file
(*.dat), there is

|All units are reported in kcal/mole.
|All entropy results have units kcal/mol (Temperature is 298.15 K).

I want to have Binding free energy in 330 K and not 298.15 K.

How to resolve that.

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Received on Tue Nov 15 2016 - 22:00:02 PST
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