Re: System Charge

From: Luca Muccioli (
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.




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

Phone: +39-051-6446992
Fax: +39-051-2093690

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