Re: [AMBER] [Amber] gbnsr6 doesn't calculate VDWAALS

From: David A Case <>
Date: Mon, 13 Sep 2021 08:35:51 -0400

On Sun, Sep 12, 2021, Rohanizeidanlou, Sahar wrote:
>I am using gbnsr6 to calculate EGB and the total electrostatic energy. I
>realized that VDWAALS is not being calculated and it's always Zero. I
>didn't find anything in AMBER manual about how to activate the model to
>calculate VDSWAALS. Is there any way to get gbnsr6 to calculate VDWAALS as

I think the idea is to run a regular calculation to get all the other terms
in the energy (bonds, angles, vdW, electrostatics, etc.) The gbnsr6 code is
just considering GB.


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Received on Mon Sep 13 2021 - 06:00:02 PDT
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