[gmx-users] Binding Energy

[Billy Williams-Noonan]

You could either use PMF to slowly remove the peptide from the micelle or
use an absolute FEP calculation to decouple the protein interactions.  PMF
may be better.

On 29 June 2016 at 21:30, Sanket Ghawali <sanket.ghawali at gmail.com> wrote:

> Dear all
>
> Hello everyone,
> I'm simulating a peptide in an SDS micelle. The simulation was
> performed for 100ns I would like to calculate the binding energy
> between peptide and SDS over time.
>
> Thanks and Regards
>
> Sanket
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