[AMBER] How to compute MM/PB(GB)SA with Extra Points

From: 王世玉 <sy.wang.siat.ac.cn>
Date: Wed, 19 Jan 2022 21:56:30 +0800 (GMT+08:00)

Dear Amber developers:

Extra points, or "virtual sites" are a powerful way to improve the monopole distribution of a molecule.

I have noticed that we could add Extra Points in the following tutorial : http://ambermd.org/tutorials/advanced/tutorial35/index.php.

And, my questions are :

1. whether we also could compute MMPB(GB)SA after add Extra Points in Amber Topology File?

2. where could I download the amber version that could simulate Extra Points?

Looking forward to your reply!

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Received on Wed Jan 19 2022 - 06:00:02 PST
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