[gmx-users] Distance restraints does not work?
Emma Ahlstrand
emma.ahlstrand at lnu.se
Mon Dec 16 09:57:13 CET 2013
Thanks Justin.
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
up2(0.4)).
> 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.
/Emma
--
View this message in context: http://gromacs.5086.x6.nabble.com/Distance-restraints-does-not-work-tp5013284p5013341.html
Sent from the GROMACS Users Forum mailing list archive at Nabble.com.
More information about the gromacs.org_gmx-users
mailing list