[gmx-users] Pressure at constant volume

Juliette N. joojoojooon at gmail.com
Thu May 17 05:00:50 CEST 2012

Hello everyone,

I am trying to estimate the thermodynamic expression, dP/dw at
constant V and T, for my polymer-solvent system. Where P is the
pressure, w is the mass fraction, V volume and T temperature. I guess
this task can not be done by MD, as for constant Volume, pressure is
meaningless. Since what g_energy reports is not the actual pressure
which corresponds to that fixed Volume. Am I correct?

(I mean building different binary systems with different mass
fractions of w, and measuring average P (dP/dw) while keeping T and V
constant does not produce meaningful results by MD)

Please comment if this makes sense in MD or not.


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