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
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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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Received on Thu Jun 08 2000 - 00:02:22 PDT
