[gmx-users] difference of protein dynamics between NPT and NVE ensemble?

Da-Wei Li lidawei at gmail.com
Wed May 4 21:54:21 CEST 2011

Hello, everyone,

Does anyone have experience of doing NVE simulation? I wish to know, for a
system with box size 6.1*6.1*6.1nm, whether the microcanonical ensemble for
a NVE simulation will converge with the canonical ensemble from a NPT

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