On Wed, Apr 05, 2017, Andreas Tosstorff wrote:
>
> I am trying to simulate a protein in a 60% acetonitrile, 40% water mixture.
> I observed that the two solvents arrange in layers rather than to form a
> homogeneous mix. See the attached pictures and input files.
> Any advice on how to perform simulations with solvent mixtures?
Sounds like you already know how to perform the simulations. If these two
liquids are supposed to be miscible, then there is likely an inbalance in your
force field. Try a Google search on something like "acetonitrile water force
field" to see what others have done in simulating this sort of mixture.
....dac
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Received on Wed Apr 05 2017 - 08:00:03 PDT
