Dear, Amber user
I'm trying to do dynamics of sugar(glucose, fructose, sucrose) solvation in
ionic liquids.
Before using ionic liquids structure to make solvent box, I ran
antechamber(Am1-bcc).
But some papers regarding my experiment have used gaussian03 for optimizing
their structure and then use antechamber(RESP, or ESP).
Nevertheless I used same molecule(same structure), the charge value using
AM1BCC is different from using Gaussian-RESP(or ESP)
(For example, N2 on the imidazolium ring using AM1BCC and RESP respectively,
: -0.017 / 0.19)
Why there are great difference between AM1BCC and RESP? Which one is precise
value of charge? Using AM1BCC directly. Or using Gaussian-ESP?
(P.S Ionic liquids are the liquid that are composed of only ion pair. They
are not standard solvent in AMBER force field. One of ionic liquids which
I'm trying to use is EmimTfO(1-ethyl-3methylimidazolium
Trifluoromethylsulfonate) In case of Emim TfO, Emim is cation(+1), and TfO
is anion(-1))
Finally, I'm the beginner of Amber and Molecular Dynamics. Explain in detail
please.
Thank you for your help in advance.
Regards,
Hoshin Kim
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Received on Tue May 11 2010 - 13:30:04 PDT
