Hi Gabriel--
>>>
>>> Has anyone tried the water refinement protocol with protein-ligand
>>> complexes? I know the protocol uses its own parameter and topology files
>>> for proteins, but is it OK with the inclusion of extra parameter and
>>> topology files for the ligand? I
I tried and it didn’t work for me either. Same issues as you encountered.
On Jul 22, 2014, at 11:10 AM, Xu Wang wrote:
> Hi
>
> Has anyone tried the water refinement protocol with protein-ligand complexes?
> I know the protocol uses its own parameter and topology files for proteins,
> but i
Hello Xu--
>
> Has anyone tried the water refinement protocol with protein-ligand
> complexes? I know the protocol uses its own parameter and topology
> files for proteins, but is it OK with the inclusion of extra
> parameter and topology files for the ligand? I modified the
> wrefine.py script
