AMBER Archive (2004)

Subject: AMBER: PMF

From: tang kwa (nongtangkwa_at_yahoo.com)
Date: Mon Oct 25 2004 - 06:59:22 CDT

Dear all,

I have a question about umbrella sampling.I performed
five independent simulations to create the history
files of the angle along the trajectoris. I have used
the same input in the manual (P.137)
In the next step, I used WHAM program to evaluate the
free energy.I have to give the the spring constant to
be a input file for this program.I get different
minimum point if I change the spring value.

Could anybody give me an advise? How can I select the
value of the spring constant?

Best wishes,
TK

                
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