Hi Mark many thanks for your quick solution. I add the new lines to the source code and I try again the change of box size.
Thanks Stefano 2014-09-03 14:31 GMT+02:00 Mark Abraham <mark.j.abra...@gmail.com>: > Right - fix looks good. No need to do anything, Stefano, unless you'd like > to grab the source code and try out the solution at > https://gerrit.gromacs.org/#/c/3988/ > > Mark > > > On Wed, Sep 3, 2014 at 2:07 PM, Justin Lemkul <jalem...@vt.edu> wrote: > > > > > > > On 9/3/14, 7:52 AM, Mark Abraham wrote: > > > >> Hi, > >> > >> That does indeed contradict the docs. Can you please file an issue at > >> http://redmine.gromacs.org and attach your inputs and command line, so > we > >> can reproduce it? > >> > >> > > I think this comes from the fact that the code uses clear_mat(fr.box) and > > then only ever reassigns fr.box[m][m] in the case of newbox[m] > 0. If > > it's -1, then the code does nothing to it, so it stays at zero. Should > be > > a simple fix. > > > > -Justin > > > > -- > > ================================================== > > > > Justin A. Lemkul, Ph.D. > > Ruth L. Kirschstein NRSA Postdoctoral Fellow > > > > Department of Pharmaceutical Sciences > > School of Pharmacy > > Health Sciences Facility II, Room 601 > > University of Maryland, Baltimore > > 20 Penn St. > > Baltimore, MD 21201 > > > > jalem...@outerbanks.umaryland.edu | (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 gmx-users-requ...@gromacs.org. > > > -- > 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 gmx-users-requ...@gromacs.org. > -- ----------------------------------------------- Dr Stefano Borocci Laboratorio di Chimica e Chimica Computazionale Dipartimento per la Innovazione nei Sistemi Biologici, Agroalimentari e Forestali (DIBAF) Università degli Studi della Tuscia Largo dell'Università, snc 01100 Viterbo Tel. +39-0761-357127 +39-0761-357193 Fax +39 0761-357179 e-mail: boro...@unitus.it ----------------------------------------------- -- 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 gmx-users-requ...@gromacs.org.