[gmx-users] None constraints and l-bfgs.

Dawid das addiw7 at googlemail.com
Wed Jul 29 13:30:43 CEST 2015

Dear Gromacs Experts,

I am trying to run l-bfgs minimization with following options (apart from

integrator               = l-bfgs ; (other: cg, l-bfgs)
constraints              = none ; no constraints

but I still get a message that l-bfgs does not work with constraints so I
should either change to cg or steep (which work) or remove constraints.
Aren't my constraints removed with the keyword above? I also use restraints
but this is a different case, isn't it?

Best wishes,

Dawid Grabarek

More information about the gromacs.org_gmx-users mailing list