On Tue, Sep 06, 2011, ������ wrote:
>
> Since ANAL module in Amber 8 and early version could be used to
> calculate interaction energy with very short MD trajectories, is there
> any new version or some upgraded modules with such application? MMPBSA
> could be used in equilibrium MD, how about the short MD? I just want to
> estimate the interaction energy to select the initial docked structures.
MMPBSA can certainly be used on a short trajectory. It doesn't know anything
about "equilibrium", but just analyzes the energies of the snapshots it is
given.
...dac
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Received on Tue Sep 06 2011 - 06:00:05 PDT
