Dear Amber users:
I am building a system containing ~3000 atoms and -40 charges.
I assigned the partial charges to each atoms, and the output file says the
total charge is -40.
However when I load the mol2 file into tleap, it told me the total charge is
-39.964.
Can any one tell me if the small charge difference is due to the system
error during the addition of every atom? or something else?
And how to eliminate such difference in charge? It produces an error instead
of warning, and cannot be ignored. Thanks!
Best,
--
Yan Gao
Jacobs School of Engineering
University of California, San Diego
Tel: 858-952-2308
Email: Yan.Gao.2001.gmail.com
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Received on Mon Jul 19 2010 - 20:30:03 PDT
