Re: ABF simulation with extendedLagrangian on keeps crashing

From: Ajasja Ljubetič (
Date: Wed May 04 2011 - 06:31:58 CDT


I checked the crash in more detail:
It looks like the colvar is at the same time attracted to the upper boundary
and bounces of it.

Here the ABF bias was only active for the theta colvar (the angle colvar).

Best regards,

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