[gmx-users] Drug-Enzyme tutorial- LIE energies in gromacs

Neha Gandhi n.gandhiau at gmail.com
Tue Mar 24 13:38:19 CET 2009

Dear GMX-users,

In the Gromacs Drug/Enzyme complex solvation tutorial by John E. Kerrigan ,
in the end they mention about the LIE calculation. The g_lie program uses
LIE equation with default scaling factors a=0.18 and b=0.50 . In the
tutorial it is mentioned that For example,  b = 0.33 is preferred for polar
solutes (drugs) like sugars. What is the reference for these values for
polar solutes i.e. sugars.? I would appreciate if there is any example of
such calculation done in gromacs.

Many thanks,

Neha Gandhi,
School of Biomedical Sciences,
Curtin University of Technology,
GPO Box U1987 Perth,
Western Australia 6845
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