Except for the virtual site applications!
Thanks!
发件人: "李明玉" <santaclaus.sjtu.edu.cn>
收件人: "amber" <amber.ambermd.org>
发送时间: 星期五, 2021年 4 月 23日 下午 10:18:35
主题: Make the two ligands independent in one simulation
Hi, Amber users
Thanks for your attention!
I would like to study two ligands binding behavior in one protein system simultaneously in a single MD trajectory.
However, the ligands prefer to aggregate together due to the polarity.
I am wondering is there any possible way to make those two ligands independent in a single MD trajectory.
In other words, there is no non-bond energy between the two ligands, so that they can move independently though they are in one protein system!
Many thanks
Pineapple
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Received on Fri Apr 23 2021 - 08:30:02 PDT
