Re: counterions

From: Brian Bennion (brian_at_youkai.llnl.gov)
Date: Tue Mar 30 2004 - 12:41:03 CST

Your are correct in thatPME by some definition requires a neutral system.
However, as I posted earlier, my runs with PME on with and without a
neutral system were identical as far as bulk properties of temp or
pressure under NVE.
I don't know enough about PME implementations to know what else to look
for.

Regards
Brian

 On Tue, 30 Mar 2004, himanshu chandola wrote:

> hi all -
> subsequently to the discussion on counterions : what if i start a pme
> simulation using particle ewald summation method without adding
> counterions.Does namd include a background charge if the system is not
> neutral and running ewald summation? Has anyone tried running an namd
> simulation using particle ewald without neutralizing the system?
>
> I guess particle ewald requires a neutral system but has anyone tried
> running simulations without neutralizing the system in whole?
>
> himanshu
>
> ---------------------------------------------------------------------
> "Blessed are the geek
> for they will inherit the shell
>
>
> -- Fritz, 5:5"
>

*****************************************************************
**Brian Bennion, Ph.D. **
**Computational and Systems Biology Division **
**Biology and Biotechnology Research Program **
**Lawrence Livermore National Laboratory **
**P.O. Box 808, L-448 bennion1_at_llnl.gov **
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