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
