AMBER Archive (2004)

Subject: AMBER: literature question/residue charges

From: opitz_at_che.udel.edu
Date: Tue Mar 16 2004 - 14:09:43 CST

('binary' encoding is not supported, stored as-is) Dear Amber Community,

I was wondering if there is anything in the literature of how to best
deal with charge assignment of residues. My question comes up as the
charge distribution is very dependent on the conformation of the residue,
so I was wondering if one simply picks the most "natural" conformation or
if there is some other trick to it.
Thanks,

Armin

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