> 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 Hello J. -
> 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 do not think you are correct here. My belief is that your pressure is just very uncertain for a [relatively] small simulated system. > (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) I think you have just to increase sampling to get trustworthy pressures for a range of your systems. Vitaly Chaban Dr. Vitaly V. Chaban, 430 Hutchison Hall Dept. Chemistry, University of Rochester 120 Trustee Road, Rochester, NY 14627-0216 THE UNITED STATES OF AMERICA -- 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
