Re: ABF simulation with extendedLagrangian on keeps crashing

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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