[gmx-users] Non-zero system charge

Itamar Kass ikass at cc.huji.ac.il
Fri Mar 31 19:43:55 CEST 2006

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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