Hi,
> I want to know this data are about what step? Step 2? For reaching final
> conclusion in tutorial Step Free
yes, I think those are step 2 numbers, but they are just given to show the
format the script expects.
> I will do following steps: 1) For each
> step, I will calculate (DVDL complex - DVDL water). 2) I will obtain delta
> G each step using numerical integration. But I have not DVDL relating to
> lambda = 0 and 1. You mentioned “the parameter lambda was set to 0.1, 0.2,
> ..., 0.9”. You didn’t use lambda 0 and 1. Why? Also, you said “The
> trapezoid rule (values for &lambda=0 and 1 were linearly extrapolated from
You could run steps 1 and 3 at l=0, l=1 as well, but the softcore code
needs 0.01<lambda<0.99 for technical reasons. But as you can interpolate
between lambda-values, you can extrapolate out to lambda=0 or 1.
Kind Regards,
Thomas
Dr. Thomas Steinbrecher
formerly at the
BioMaps Institute
Rutgers University
610 Taylor Rd.
Piscataway, NJ 08854
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Received on Sun Dec 04 2011 - 12:30:02 PST
