From: Ajasja Ljubetič (ajasja.ljubetic_at_gmail.com)
Date: Fri Apr 22 2011 - 09:27:24 CDT
>
>
> I'll try running two 1D simulations, just to see if this works better.
>
> It's the angle colvar (theta) that is blowing up.
Is there anything particularly illegal in this colvar?
colvar {
name theta
width 5
lowerboundary 0
upperboundary 180
lowerWallConstant 10
upperWallConstant 10
extendedLagrangian on
angle {
group1 { dummyAtom (3.283, -0.213, 99.366) } ; #100 Ang above CB
group2 { atomnumbers 204 } ;#CB
group3 { atomnumbers 173 } ;#O1
}
}
> Thank you & best regards,
> Ajasja
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