[gmx-users] Non-zero system charge
dmobley at gmail.com
Fri Mar 31 21:05:47 CEST 2006
But if the charge weren't neutralized, the electrostatic energy would
be infinite, since an infinite lattice of charged unit cells has
infinite charge and hence infinite interaction energy. (So the trivial
check, of course, is to see whether the energy is infinite if you run
with a charged system. The answer is no).
On 3/31/06, Itamar Kass <ikass at cc.huji.ac.il> wrote:
> Shalom Bob,
> First GROMACS does not nutrelize the charge it will run the system as is, you
> have to nutrelzie it manually.
> I know this was discussed few weeks ago, please search the mailiong list.
> good work, Itamar.
> Quoting Bob Johnson <robertjo at physics.upenn.edu>:
> > Hello everyone,
> > I am using PME to handle electrostatics. What happens if I run a simulation
> > with
> > a non-zero net charge? Does GROMACS automatically provide some sort of
> > background charge to neutralize the system?
> > Thanks,
> > Bob Johnson
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> | Itamar Kass
> | The Alexander Silberman
> | Institute of Life Sciences
> | Department of Biological Chemistry
> | The Hebrew University, Givat-Ram
> | Jerusalem, 91904, Israel
> | Tel: +972-(0)2-6585194
> | Fax: +972-(0)2-6584329
> | Email: ikass at cc.huji.ac.il
> | Net: http://www.ls.huji.ac.il/~membranelab/itamar/itamar_homepage.html
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