AMBER Archive (2000)

Subject: Charge Neutrality using PME

From: Fabrice YERLY (Fabrice.Yerly_at_icma.unil.ch)
Date: Thu Jun 08 2000 - 02:02:22 CDT

Hello AMBER users,

I'm doing MD of a system with global
charge not exactly zero, using PME.

On MD output file, I read that "neutrality
was forced".

I deal also with charge fitting, so does
Anybody know how charges are modified
to "force" neutrality ?

Best Regards.

Fabrice

========================================
Fabrice YERLY
Institut de Chimie Minerale & Analytique
BCH CH-1015 Lausanne
Phone +41 21 692 3880
Fax +41 21 692 3855
Fabrice.Yerly_at_icma.unil.ch
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