[AMBER] Unexpected reaction occurred in QM/MM umbrella sampling

From: Qing Lv <lvqingjiejie.163.com>
Date: Thu, 20 Feb 2020 09:56:18 +0800 (CST)

Dear Colleagues,

I am doing an umbrella sampling of an enzymatic reaction using QM/MM. However, as the reaction coordinate exceeds a certain value, an unexpected reaction, which is obviously unreasonable, often occurs during the umbrella sampling. So, how to deal with such problem? The only method I can think is to impose additional restraints to avoid this reaction, but the additional restraints will probably affect the umbrella sampling (although the additional restraints are not related to the reaction coordinate).

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Received on Wed Feb 19 2020 - 18:00:01 PST
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