[AMBER] Temperature and total energy keeps dropping with NVE ensemble

From: Liao <liaojunzhuo.aliyun.com>
Date: Fri, 8 May 2020 23:38:15 -0500

Dear Amber users,

I realized my simulation temperature, and total energy, keeps on dropping with NVE ensemble. (ntt=0, ntb=1 periodic boundaries on). Isn’t it suppose to be constant total energy? What’s more mysterious, is that this only happens when I started using an Hydrogens-mass-repartitioned (HMR) parmtop file.
Has anyone else ran into such a situation?
Thank you.

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Received on Fri May 08 2020 - 22:00:02 PDT
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