[gmx-users] Pressure at constant volume

[Juliette N.]

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.

Thanks,
J.