I hope speedy share is fine. http://www.speedyshare.com/k2YEr/ribonucl-no-constr.tar.gz
2015-08-09 18:08 GMT+01:00 Justin Lemkul <[email protected]>: > > > On 8/9/15 11:40 AM, Dawid das 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? >> >> > Without seeing your files, no clue. Upload a tarball of all your inputs > (.mdp, topology(ies), coordinates) to a (non-spammy) file-sharing service > and I'll take a look. > > -Justin > > 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 >>> >>> > -- > ================================================== > > Justin A. Lemkul, Ph.D. > Ruth L. Kirschstein NRSA Postdoctoral Fellow > > Department of Pharmaceutical Sciences > School of Pharmacy > Health Sciences Facility II, Room 629 > University of Maryland, Baltimore > 20 Penn St. > Baltimore, MD 21201 > > [email protected] | (410) 706-7441 > http://mackerell.umaryland.edu/~jalemkul > > ================================================== > -- > 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].
