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

chris.neale at utoronto.ca chris.neale at utoronto.ca
Thu May 5 00:33:27 CEST 2011

I'm not sure about the V vs. P part, but the E vs. T part depends on  
the thermostat that you use. For some thermostats, the problem can be  
large: http://www.ncbi.nlm.nih.gov/pubmed/20046980

-- original message --

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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