The experimental value of the compressibility of n-alkanes, DMS, and 1-alcohols can be found in following reference document.
http://www.rsc.org/publishing/journals/CP/article.asp?doi=b206425a On Tue, Oct 13, 2009 at 4:08 PM, Justin A. Lemkul <jalem...@vt.edu> wrote: > > > Pan Wu wrote: > >> Hello everyone, >> Is there any advantage of using NPT ensemble over NVT? Seems people >> doing simulation with gromacs like to use NPT (for protein + solvent >> system). However, for NPT, there is one parameter "compressibility" which is >> tricky to choose; for NVT, it is so simple. >> Can anyone give me some suggestion or explanation on this part? >> > > Background reading on statistical mechanics would help :) Basically, the > ensemble you choose must represent some conditions, either constant volume > or constant pressure. > > Perhaps you can get some more useful advice about compressibility if you > describe your system. For aqueous systems (as the manual advises), the > compressibility of water is sufficient. For other media, compressibility > data can be found in a number of sources, i.e. The Handbook of Chemistry and > Physics. > > -Justin > > Thank you very much in advance! >> >> Sincerely >> Pan Wu >> >> >> ------------------------------------------------------------------------ >> >> _______________________________________________ >> 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/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/mailing_lists/users.php >> > > -- > ======================================== > > Justin A. Lemkul > Ph.D. Candidate > ICTAS Doctoral Scholar > Department of Biochemistry > Virginia Tech > Blacksburg, VA > jalemkul[at]vt.edu | (540) 231-9080 > http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin > > ======================================== > > _______________________________________________ > 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/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/mailing_lists/users.php > -- Yongchul "Greg" Chung Graduate Student Dept. of Chemical Engineering, Case Western Reserve University
_______________________________________________ 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/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/mailing_lists/users.php
