[gmx-users] cg and contraints error

Mark Abraham Mark.Abraham at anu.edu.au
Mon Mar 6 12:39:20 CET 2006

Sampo Karkola wrote:
> Hi!
> I was trying to do energy minimisation using cg after a succesful 
> minimisation with steepest descent. I get fatal error from grompp 
> complaining about constraints

Probably you have settle or lincs constraining some bond lengths or 
angles. They break CG in this way because of the lack of implementation 
of CG+constraints. If so, find a Plan B.


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