[gmx-users] The difference about NPT and NVT ensemble.
fufengliu at tju.edu.cn
Tue Feb 17 02:09:29 CET 2009
I have some questions about ensemble. Would you please tell me about NPT or NVT ensemble? What difference about them? And how to define in the molecular dynamics mdp file? What ensemble does the below parameters extracted from my mdp file?
; Berendsen temperature coupling is on
Tcoupl = berendsen
tau_t = 0.1 0.1
tc-grps = protein non-protein
ref_t = 300 300
; Pressure coupling is on
Pcoupl = berendsen
Pcoupltype = isotropic
tau_p = 0.5
compressibility = 4.5e-5
ref_p = 1.0
Thank you for your kind consideration of these questions.
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