[gmx-users] The difference about NPT and NVT ensemble.

[fufengliu]

Hello, everyone,

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.


Sincerely,


Fufeng Liu
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