On Tue, Jun 12, 2012, kirtana S wrote:
> Is there any way I can obtain the entropy in free and bound states .
The most common approach is to compute normal modes, which can be useful if
your free and bound states have well-defined native structures. The floppier
the molecule, the less useful this approximation is.
Note that the entropy of the "bound" state (probably) has to include the
ligand. You have to be at a local minimum in the energy, so you can't just
remove the ligand and somehow obtain an estimate of the entropy.
There are other ways of estimating configurational entropies, but all of this
depends a lot on what sort of system you have, and I don't think(?) you have
said things much more specific that it being a "single polymer chain".
....dac
p.s.: if you try the normal mode route, I strongly recommend using the
nmode() function in NAB, not the standalone "nmode" program.
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Received on Tue Jun 12 2012 - 11:00:03 PDT
