Re: System Charge

From: Luca Muccioli (luca_at_ms.fci.unibo.it)
Date: Fri May 04 2007 - 01:26:13 CDT

dear Alex,

  it is good practice to neutralize the system to avoid non realistic
correlations in the electrostatic potential: this is accomplished by
adding counterions, and in the most simple case (i.e. no interest in
specific counterions) the choice is Na+, which is parametrized in most
force fields.

ciao

Luca

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Luca Muccioli, Ph. D.
Dipartimento di Chimica Fisica e Inorganica
Universita` di Bologna
Via Risorgimento 4
40136 Bologna (Italia)

E-mail: luca_at_fci.unibo.it
Phone: +39-051-6446992
Fax: +39-051-2093690
Web: http://www2.fci.unibo.it/~luca/

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