Dear all,
I'm trying to do molecular dynamics of sugar solvation in ionic liquid
I would like to obtain solvent-solute interaction energy. (interaction E =
(Etotal) - (Esugar) - (Esolvent))
I've got the information of total energy(Etot) from mdinfo file. But I don't
know how to calculate (Esugar) and (Esolvent).
Thank you in advance.
Regards,
Hoshin Kim
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Hoshin Kim
Now)
Visiting Scholar
Department of Chemical and Biomolecular Engineering
North Carolina State University
Raleigh, NC 27695
Phone: 919-986-9258
Also)
Graduate student (M.D. candidate)
Ionic Liquids Team(ILs) in Bio Nano Process Lab
Department of Biological Engineering,
2S 113, Engineering building Inha University,
253 Yonghyeon Dong, Nam Ku
Incheon, KOREA
TEL) +82-32-860-8655
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Received on Tue Jun 08 2010 - 15:30:03 PDT
