Re: ABF simulation with extendedLagrangian on keeps crashing

From: JťrŰme Hťnin (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 Ljubetińć <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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