From: chang (chang.luchang_at_gmail.com)
Date: Tue Mar 27 2012 - 19:46:04 CDT
I have been trying to use eigenvector as the coordinate of ABF
simulation (to sample the space between a starting molecule and an
ending molecule). But I have trouble on deciding the upperWall/lowerWall
and the force: upperWallConstant/lowerWallConstant. Information in the
user's guide is far from enough. Could you give me some suggestion on
choosing these parameters?
(BTW. The molecule in question has approximately 4800 atoms and 66000
atoms underwater. )
Your answer would be greatly appreciated.
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