Hi Andreas,
I am not sure if this is feasible.
Since you already know the ratio, you can do the following
1.solvate you protein
2.replace some of the water with the other molecule. For instance, *addions* randomly replaces water with the ion you give.
Regards
Sowmya
________________________________________
From: David A Case [david.case.rutgers.edu]
Sent: Wednesday, April 05, 2017 4:37 PM
To: AMBER Mailing List
Subject: Re: [AMBER] Acetonitrile Water Mix
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
