From: Jrme Hnin (jhenin_at_ifr88.cnrs-mrs.fr)
Date: Fri Apr 22 2011 - 15:38:07 CDT
Hi Ajasja,
Just a guess, but the force constants for the walls are a tad high.
You may want to try something on the order of 1, especially if the
crashes happen near the boundaries.
Jerome
On 22 April 2011 16:27, Ajasja Ljubetič <ajasja.ljubetic_at_gmail.com> wrote:
>>
>> 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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