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AMBER Archive (2004)Subject: AMBER: Free energy in Amber8
From: Jiten (jiten_at_postech.ac.kr)
Dear Amber users,
I am a bit confused is setting the input file for Free energy using thermodynamics intergration in sander (amber8). Am I going to run idependent MD's with diffferent clamda values for the choice of my n-values. For the MD of the next clamda - should start from the restart file of the previous clamda value? Or is it possible to combine in one input file? Can anybody provide me a sample input file for the same.
One futher question - how much time for the MD is generally considered to be good for each of the clamda vales. (say 100 ps etc) ?
Thanking you in advance?
Sincerely,
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