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