AMBER Archive (2004)

Subject: AMBER: parametrizacion partial charges

From: Gustavo Pierdominici Sottile (
Date: Mon May 17 2004 - 08:45:58 CDT

   I am trying to reassign partial charges to a non-standar TRP. My model
is ACE-TRP-NMA. Once I have the results I would change only the charges
of the non-backbone atoms. I suppose that the group I want to change
should have a total charge equal(but with opposite sign) that the rest of
the TRP. What happend if this group that not satisfy this condition? What
should I do to make this new aminoacid be neutral?

Thanks in advance


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