Multibaric-multithermal

In the multibaric-multithermal ensemble, each state is sampled by the multibaric-multithermal weight factor Wmot E, V) = exp — /3Hmbt(E, V) (7"fmbt is referred to as the multibaric-multithermal enthalpy), so that a uniform distribution in both potential energy E and volume V is obtained [62] ... 

The multibaric-multithermal MC simulation can be performed by replacing H by Hmht in (4.28) ... 

To perform the multibaric-multithermal MD simulation, we just solve the above equations of motion (4.29)-(4.34) for the regular isobaric-isothermal ensemble (with arbitrary reference temperature T = To and reference pressure V = Vo), where the enthalpy H is replaced by the multibaric-multithermal enthalpy 7mbt in (4.30) and (4.34) [63]. 

Fig. 4.4. Time series of potential energy E from (a) the conventional isobaric-isothermal MD simulation at To = 240 K and Vo = 0.1 MPa (b) the conventional isobaric-isothermal MD simulation at To = 298 K and Vo = 0.1 MPa (c) the conventional isobaric-isothermal MD simulation at To = 298 K and Vo = 300 MPa and (d) the multibaric-multithermal MD simulation...

Fig. 4.6. The population ratios as functions of the inverse of temperature l/T at constant pressure of V = 0.1 MPa, which was obtained by the reweighting techniques from the results of the multibaric-multithermal MD simulation (a) those of WcrJWPu and WaK/W-pu, (b) that of Wa-p/Wpu, and (c) that of Wah/W-put...

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