[gmx-users] density of zinc
spoel at xray.bmc.uu.se
Tue Aug 2 19:30:34 CEST 2005
On Tue, 2005-08-02 at 09:15 -0700, Budiono wrote:
> Hi all.
> I am trying to simulate interactions between solid walls and solvents.
> First, i made model for solid and i used zinc as the material and i
> used ffgmx Gromacs forcefield because i found the zinc residue
> in ffgmx.rtp file
> then when i calculated the density of zinc using g_density , i got
> somewhat strange result :
> box (nm) density (kg/m3)
> as i know the density of zinc is around 7000 kg/m3, isn't it ?? i used
> "freezegrps" options.
> so, does anyone know how to deal with this problem ???
Do you have a solid piece of Zn? If your starting coordinates are OK
then the density should be OK. But don't expect a simple force field
model to be great for Zn, unless you model it as a Lennard-Jones
> thanks a lot
> Do You Yahoo!?
> Tired of spam? Yahoo! Mail has the best spam protection around
> gmx-users mailing list
> gmx-users at gromacs.org
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
More information about the gromacs.org_gmx-users