[gmx-users] dipole derivative
David van der Spoel
spoel at xray.bmc.uu.se
Sun Jan 18 09:58:16 CET 2015
On 2015-01-16 17:53, xy21hb wrote:
> Dear all,
> Has anyone calculated the dipole derivative with respect to normal mode coordinates in gromacs?
> It shoule be something like one of the outputs from DIPOles command in CHARMM software.
I haven't the faintest idea what that means.
But you could check the g_dipoles command which computes dipole
distributions and the dielectric constant.
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
spoel at xray.bmc.uu.se http://folding.bmc.uu.se
More information about the gromacs.org_gmx-users