Hi, In the same tutorial I find the comment (caution) about use of PME with full periodic boundary conditions (PBC) with LIE method.
I have seen the recent papers by Johan Aqvist and they use reaction field approximation for long range electrostatics without PBC and using NPT ensemble. I was wondering if there are reports where LIE has been parameterise using PME and PBC. Thanks and Regards, Neha 2009/3/24 Neha Gandhi <n.gandh...@gmail.com> > 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 > -- Regards, Neha Gandhi, School of Biomedical Sciences, Curtin University of Technology, GPO Box U1987 Perth, Western Australia 6845
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