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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