[AMBER] MM-GBSA calculation in temperature other than 298 K

From: Atila Petrosian <atila.petrosian.gmail.com>
Date: Mon, 28 Nov 2016 22:17:36 +0330

Dear Amber users.

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

Since there is not an easy way to do MM-GBSA calculation at the temperature
other than 298 K, please tell me how to calculate interaction energy
between ligand and protein using a trajectory related to 330 K without MM-GBSA
calculation like g_energy tool in Gromacs.

Best wishes,

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Received on Mon Nov 28 2016 - 11:00:02 PST
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