Hi, Justin's advice is true only if your water topology has a flexible implementation. Check it.
Mark On Sun, 9 Aug 2015 17:41 Dawid das <[email protected]> wrote: > 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]. > -- 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].
