Hi I think you should check this paper:Åqvist J, Medina C, Samuelsson JE. A
new method for predicting binding affinity in computer-aided drug design.
Protein Engineering, Design and Selection. 1994 Mar 1;7(3):385-91.It explains
everything and gives example of use.And yes with different water mo
Hi All
I have looked at the manual and can execute LIE but I want to understand the
process. The manual gives instructions but no background theory. The theory I
have seen does not explain how GROMACS does the calculation. I have a
simulation of a ligand bound to a receptor embedded in a POPC
