[AMBER] Estimate error for TI calculations

From: Kumar Sonu <sonu.bioinformatics.gmail.com>
Date: Wed, 31 Jul 2013 10:07:47 -0700

Hi,

I have done TI using 5 point gaussian quadrature lambda values for my
calculations. Now I am facing problem in calculating error along with
binding energy. Is there way to calculate error??

for binding energy, I am multiplying corresponding weight of each point
with Avg. dV/dL value and finally summing up for total energy. But I have
no idea to estimate error?

Thanks
Sonu
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Received on Wed Jul 31 2013 - 10:30:02 PDT
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