Dear Amber users:
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.
I know sander can do simple thermodynamic free energy calculation, or can computer potentials of mean force using umbrella sampling. My question is which method is better to attain my intention, and how to actualize the calculation.
Detailed input file and command will be very helpful.
Many thanks
Zehan Hu
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Received on Sun Nov 25 2007 - 06:07:09 PST
