[gmx-users] Calculating electric potential in Gromacs

[diego vallejo]

you can
1.extract a pdb file,
2. use a std electrostactic calculation package: APBS for instance (FDPB model)

is that what u need?

saludos
Diego Vallejo


At 05:22 p.m. 04/11/2005, you wrote:

>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.
>________________________________________________________________________
>David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
>Dept. of Cell and Molecular Biology, Uppsala University.
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