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. -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
