> I have two different ligands that are co-administered to patients, I want to learn about their mutual interaction or preferences in solution, to see if we can say something about the best way to do so (crystallization, nano-particles, etc.), so I did several simulations using just two copies of the ligands in water, but they just seem to escape each other during the simulation....
>
> I have actually three systems in one: A+A, A+B or B+B, A and B being the two different molecules I have.
Just a thought… How is your system built? Do you have ONE A + ONE B + Water? Or do you have multiple copies of A and B in solution?
If the idea is to in study their mutual interaction, one thing could be to look at a box with multiple copies of each.
Cheers,
Gustavo.
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Received on Fri Apr 25 2014 - 13:30:02 PDT
