[gmx-users] fudgeQQ (again ...)
lzheng at me.rochester.edu
Thu Nov 30 00:08:40 CET 2006
I'm doing normal mode analysis for one molecule and found the calculated
electrostatic energy (at t=0) doesn't change at all regardless of the
value for fudgeQQ. (I used "1 1 yes 0.5 0.83333" for [default] and
"molecule 2" for [moleculetype].) If I use "molecule 3", the value will
change but is still independent of fudgeQQ.
Any idea what the problem is? I'll be happy to send you the input files if
you need them.
Thanks a lot!
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