[gmx-users] Re: LIE method with PME

[Mark Abraham]

If the long-range component of your electrostatics model is not
decomposable by group (which it isn't), then you can't use that with LIE.
See the hundreds of past threads on this topic :-)

Mark


On Thu, Nov 7, 2013 at 8:34 PM, Williams Ernesto Miranda Delgado <
wmiranda at fbio.uh.cu> wrote:

> Hello
> I performed MD simulations of several Protein-ligand complexes and
> solvated Ligands using PME for log range electrostatics. I want to
> calculate the binding free energy using the LIE method, but when using
> g_energy I only get Coul-SR. How can I deal with Ligand-environment long
> range electrostatic interaction using gromacs? I have seen other
> discussion lists but I couldn't arrive to a solution. Could you please
> help me?
> Thank you
> Williams
>
>
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