AMBER Archive (2003)

Subject: Re: polarization + ewald

From: darden (darden_at_gamera.niehs.nih.gov)
Date: Mon Jan 27 2003 - 18:58:10 CST

Dear Philippe
I can try to help if you give more details. not too many have used this
code. I wrote the ewald polarizability code so should hopefully track the
bug if it is one. Can you send more details about input/output how long
before problem arose etc.
Tom Darden
 On
Mon, 27 Jan 2003, GUILBAUD Philippe 153683 wrote:

> Dear amber users,
>
> I am trying to run molecular dynamics simulations (in a water - POL3 - box)
> using polarization and ewald summations with AMBER6.
>
> In all cases, while the INDUCED polarization term is constant, the PERMEN
> term does not stop raising along the simulation (this term is stable
> without ewald). Has anyone experienced this kind of simulations ? Is this a
> bug in AMBER ?
>
> thanks in advance for you responses,
>
> P. Guilbaud
>