Dear Dr.Francois and fellows in R.E.D,
Hello there. I would like to express my gratitude to
the development of R.E.D, which has indeed help me a
lot in calculating charges, to be used in AMBER.
R.E.D works very well with g03, as my input file
(minimized structure)was done by g03 and other
calculation (MEP) also using g03. However,
from the output file (mol_o.mol2), I found that 2 of
my H atom (out of 118 atoms) is charging negatively
(-0.0293, -0.0893). I would like to ask
whether this is possible? Could I still use these
values in AMBER later??
Also, my input file was minimized with B3LYP/6-31G
(d,p) and R.E.D used HF/6-31G* to generate MEP
calculation. Is this reasonable?
I would be very appreciated if you can response to me.
Thank you very much.
Again, thanks for the program, it is a very one!
p/s: Dr.Francois, thanks for your reply.
Regards,
Wai Keat, Yam (Ms.)
Molecular Simulation & Computation Group (MSC)
Laboratory of Biocrystallography & Structural
Bioinformatics (Makmal Biokristalografi &
Bioinformatik Struktur),
University Science Malaysia,
Minden, 11800 Pulau Pinang,
Malaysia.
Tel: 604-6533888 ext. 2437
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Received on Sun Mar 06 2005 - 05:53:00 PST
