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 <[email protected]>: > > 2015-07-29 12:36 GMT+01:00 Justin Lemkul <[email protected]>: > >> 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 > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to [email protected].
