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

Dawid das addiw7 at googlemail.com
Sun Aug 9 17:41:01 CEST 2015

Dear Justin,

I still have problems with performing l-bfgs minimization.
I use

constraints              = none ; no constraints
define                   = -DFLEXIBLE

in my *mdp file and in *top file there is nothing related to constraints.
I still get this error that l-bfgs and constraints are not implemented.
What am I missing?

Dawid Grabarek

2015-07-29 13:32 GMT+01:00 Dawid das <addiw7 at googlemail.com>:

> 2015-07-29 12:36 GMT+01:00 Justin Lemkul <jalemkul at vt.edu>:
>> To turn that off you would need "define = -DFLEXIBLE" but you should
>> subsequently re-minimize with constraints to avoid weird geometries.
> I forgot about it. Thank you!
> Dawid Grabarek

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