Dear all,
I finished molecular dynamics simulation of my system about 3ns. From the
energy profile, the system reached equilibrium at about 1.5 ns. I was trying
to calculate the binding free energy. The trajectories I used was after
1.5ns. No matter which trajectory I used, I always got EGB=NaN (on Complex
and receptor), and the program stopped at statistical calculation. The VDW
contribution is okay. Does anyone meet this before, or give me any clue for
that. In 2004 archive, there is somebody asked this, but there was no reply
for this. Thanks in advance.
William
--
--------------------------------------------------------------
William Wei Tel: +1-416-946-7551
Faculty of Pharmacy Email: william.wei.utoronto.ca
University of Toronto weilianhu.hotmail.com
19 Russell St.
Toronto, Ontario
M5S 2S2,Canada
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Sun Aug 20 2006 - 06:07:15 PDT
