[gmx-users] drug-drug interaction energy

[Dr. Vitaly Chaban]

The positive values must be expected only if the drugs are ionized...



Dr. Vitaly V. Chaban


On Wed, Apr 2, 2014 at 6:23 PM, Manuel Azenha <mazenha at fc.up.pt> wrote:
> Dear all,
>
>
>
> When I simulate a solution of a drug in water/methanol to study the
> self-aggregation, and try to determine the interaction energy between the
> drug molecules , I'm getting net positive values whatever the drug. I'm
> simply defining the drug groups in .mdp. Should it be entered some other way
> ?
>
>
>
> Thanks,
>
> Manel
>
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