Dear All:
I want do some free energy calculation by LIE method. I read
the "GROMACS Tutorial for Drug ? Enzyme Complex" carefully and know
the method in gromacs to do free energy calculatin by LIE method.
However I found the following words at the end of the tutorial: "In
this tutorial, we used PME and full periodic boundary conditions.
Performing LIE computations with PME requires additional work to
account for the longrange contribution. This takes a lot of work! We
recommend using NVT ensemble using a water shell with cutoffs or Shift."
Does anyone can tell me what additional work do I need to do
if I want to calculate free energy by LIE method when I used PME in my
simulation. Or, dose anyone know how to using a water shell in gromacs
simulation, inorder to do free energy calculation by LIE method in a
right way?
Thank you in advance.
R-X Gu
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