17 maj 2012 kl. 05.00 skrev 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?
Hi, I lost you there. Why is pressure meaningless at constant volume? Best, Erik > > (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 [email protected] > 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 [email protected]. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists ----------------------------------------------- Erik Marklund, PhD Dept. of Cell and Molecular Biology, Uppsala University. Husargatan 3, Box 596, 75124 Uppsala, Sweden phone: +46 18 471 6688 fax: +46 18 511 755 [email protected] http://www2.icm.uu.se/molbio/elflab/index.html
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