AMBER Archive (2004)

Subject: AMBER: charge not zero

Date: Tue Aug 03 2004 - 12:29:12 CDT

Dear amber users,
I generated RESP charges for an organic molecule using RED and found that
the overall charge on the system after the optimization is not zero but
about 0.8862. I wonder if it is normal or should it be zero, since the
initial strucure was neutral i expcted the optimized structure to be
neutral as well. Can anyone tell me where I might have gone wrong and how
to correct it.

Anshul Awasthi
Bioinformatics Center
Institute of Microbial Technology
Chandigarh, India.
Mobile +91-9872220352

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