Thank Justin. I am interested in the density profile at the solvent-air interface. I wanted to see how density changes with position at different pressures...I have the equilibrated boxes at several pressures obtained from NPT but I am not sure whether running g_density on the current simulations cells provides the profile I am after. Do you have any clue whether or not the cell has to be extended in one direction to obtain the density profile?
Thanks! On 31 March 2013 12:21, Justin Lemkul <jalem...@vt.edu> wrote: > > > On 3/31/13 11:41 AM, Elisabeth wrote: > >> Dear all, >> >> In order to get density profile of a pure system the box has to get >> extended in one drection (e.g Z) as we do for surface tension calculations >> or density profile >> can be also obtained from the usual box filled up with the molecules >> without need for empty space in Z >> >> Thanks for any comments and advise in advance :) >> > > The density of the system is written to the .edr file. There is no need > (or use) for a density profile if the system is homogeneous. > > -Justin > > -- > ==============================**========== > > Justin A. Lemkul, Ph.D. > Research Scientist > Department of Biochemistry > Virginia Tech > Blacksburg, VA > jalemkul[at]vt.edu | (540) 231-9080 > http://www.bevanlab.biochem.**vt.edu/Pages/Personal/justin<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<http://lists.gromacs.org/mailman/listinfo/gmx-users> > * Please search the archive at http://www.gromacs.org/** > Support/Mailing_Lists/Search<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<http://www.gromacs.org/Support/Mailing_Lists> > -- 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
