Dear, Amber user
I'm trying to do dynamics of sugar(glucose, fructose, sucrose) solvation in
ionic liquids.
Before using ionic liquids structure as solvent box, I ran
antechamber(Am1-bcc).
But some papers regarding my experiment use gaussian03 for optimizing their
structure and then use antechamber(RESP, or ESP). Also the charge value is
different from using Gaussian-RESP
Is it necessary to use Gaussian program before using structure which I made
?
(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))
Thank you for your help in advance.
Regards,
Hoshin Kim
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Received on Mon May 10 2010 - 14:00:03 PDT
