namd: ABF query

From: gurvisha_at_leadinvent.com
Date: Thu Mar 20 2008 - 05:12:55 CDT

Dear Namd users

I am seeking your help regarding free energy calculation in Namd using
ABF. In the abf output .dat file, the sampling seems to stop after a
certain point, the force becomes zero and the A(x) value remains constant
beyond that point. Could you explain what is causing this. Has it got
something to do with dxi? I've included the config file as well as the
ABF output file.

Also, i am unable to understand how to interpret abf dist file. i dont
know what is the column next to instantaneous force for each bin between
xiMin and xiMax.

Best
Gurvisha

Gurvisha Sehgal
LeadInvent Technologies
Technology Business Incubation Unit(TBIU)
IIT Delhi
Hauz Khas, New Delhi 110 016
INDIA.

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