Hi Justin, The corect value is 3.5e-5 but I thoiugh x/y means the ratio od these two. If thats nto the case I guess compressibility = 3.5e-5 0 is the correct value. What do you think?
On 30 March 2013 11:41, Justin Lemkul <[email protected]> wrote: > > > On 3/30/13 11:39 AM, Elisabeth wrote: > >> Hi all, >> >> I wanted to use Pcoupltype = semiisotropic but I am not clear >> about the compressibility settings if I want to keep Z directions fixed in >> my system and letting X and Y change. Which case 1 or 2 is correct for >> semi >> isotropic option? >> >> 1) compressibility = 3.5e-5 3.5e-5 0 >> >> 2 ) or compressibility = 1 0? >> Manual says 2 values are needed for x/y and z directions respectively. >> >> > Case #2, though I doubt a value of 1 is a correct compressibility. But as > the manual says, you need two values - one for x/y (i.e. those two > dimensions are equally compressible) and one for z. > > -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 [email protected] > 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 [email protected]. > * Can't post? Read > http://www.gromacs.org/**Support/Mailing_Lists<http://www.gromacs.org/Support/Mailing_Lists> > -- 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
