[gmx-users] CG energy minimization

Mark Abraham Mark.Abraham at anu.edu.au
Tue Jan 15 01:47:47 CET 2008

Justin A. Lemkul wrote:
> Perhaps this is too obvious to be the solution, but have you considered setting
> 'constraints = none' in your em.mdp file?  After all, as Mark originally
> pointed out, the documentation will tell you that constraints and CG don't mix.
> -Justin

Manual 7.3.17 points out that this usage does not supersede explicit 


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