[gmx-users] Distance restraints does not work?
emma.ahlstrand at lnu.se
Mon Dec 16 09:57:13 CET 2013
I was concerned about that the distance could increase so much above 0.4 (I
had the feeling from the equation that the penalty was larger above
> 50.0000000 0.4642269
> 100.0000000 0.4505744
But anyway when I checked the interactions to Zn I found a competing
interaction with an oxygen that could play a role. When I got rid of that
and decreased up2 to 0.3 I got what I wanted.
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