[AMBER] Amber constraint SMD

From: 李耀 <liyao17.mails.tsinghua.edu.cn>
Date: Wed, 12 Sep 2018 23:17:30 +0800 (GMT+08:00)

Dear Amber developers,

I have dihedral order parameters of initial and targeted structure. What I want to do is to define some reaction coordinates, for example 0 degree, 30 degree, 60 degree, 90 degree, and make the simulation system move along the reaction coordinates. Are there any methods to do this, like add constraints? How?

Thank you!

Yao Li
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Received on Wed Sep 12 2018 - 08:30:02 PDT
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