[gmx-users] Calculating electric potential in Gromacs

David spoel at xray.bmc.uu.se
Fri Nov 4 21:22:27 CET 2005

On Fri, 2005-11-04 at 15:07 -0500, Bob Johnson wrote:
> Hello everyone,
> Is there anyway to calculate the electric potential in Gromacs. I am using
> particle mesh ewald which, in my understanding, calculates the electric
> potential on a grid and interpolates between the grid points. Is there a way to
> extract this information?
> My system consists of ssDNA and a carbon nanotube. I would like to calculate the
> electric potential at the surface of the nanotube upon adsorption of ssDNA.
Not without some programming I'm afraid.

> Thanks,
> Bob Johnson
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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

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