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

[Da-Wei Li]

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
simulation?

Thanks,
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