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.
Regards,
Anshul Awasthi
Bioinformatics Center
Institute of Microbial Technology
Chandigarh, India.
Mobile +91-9872220352
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Tue Aug 03 2004 - 08:53:00 PDT
