On Tue, Nov 20, 2007, huzehan19870731.126.com wrote:
>
> I'm a new AMBER user, and I am trying to calculating the free energy of
> each conformation in a trajactory simulated by conventional MD.
This is not a correctly-formulated problem: individual conformations do not
have free energies. Free energy is a property of some ensemble of structures.
Can you state more precisely what you are looking for? What do you plan to do
with the values you would get?
...dac
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Received on Sun Nov 25 2007 - 06:07:09 PST
