[gmx-users] fudge QQ values
yunshi09 at gmail.com
Sat Nov 5 17:41:49 CET 2011
I just have a quick question. So the fudgeQQ value for amber99sb force
field in gromacs is 0.8333, but I wonder if we should use 0.833333 or
I quite different simulation results by manipulating this value. In my
antibody - ligand system, 0.8333 showed ligand not stable, dropping out of
the binding site, while 0.83333333 showed the same ligand fairly stable.
The trajectories are about 50 ns long.
Thanks for any suggestion.
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