Hi amber users,
I am using PMF method in gibbs with TI (CF). I am trying to find how
many steps is necessary for sampling (after quite long equilibration
(500ps)). I think it will be clear from chart <dV/d_lam> vs ps (of
sampling).
Is there any simple way how to get values of <dV/d_lam> during
calculation (window)? I have isande=1, but this gives me <dV/d_lam> only
after each window.
Thank you in advance.
Jiri Matousek
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Received on Wed Jan 14 2004 - 15:53:11 PST
