29 mar 2012 kl. 04.10 skrev Weilong Zhao: > Hi, > > I was trying to calculate the pressure tensors for one of my solid crystal > systems. I notice that g_energy does have this option---pressure xx, pressure > yy and pressure zz, however the results seem to be a function of running > time. How can I extract information about pressure tensor at different > position of my solid system? If gromacs allows me to do so, do I need to > integrate the tensor value from one position to another position? > Thanks very much for reading! Your kind help is greatly appreciated. >
I don't think that's possible, considering how gromacs calculates the pressure from the virial. See section 4.8.2 of the manual. Erik > -- > Weilong Zhao > Graduate Student > Department of Polymer Science > University of Akron > Akron, OH 44325 > > -- > 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 ----------------------------------------------- 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 er...@xray.bmc.uu.se http://www2.icm.uu.se/molbio/elflab/index.html
-- 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
