I tried today to run minimization in vacuum for my small molecules. This has the same error.
2010/11/26 Baofu Qiao <qia...@gmail.com> > > Have you run the energy minimization (or further simulation to optimize > the structure and test the FF) on the small molecule before you added it > into water? > > On 11/26/2010 11:26 AM, Olga Ivchenko wrote: > > Dear gromacs users, > > > > I am trying to run simulations for small molecules in water. Topology > files > > I created by my self for charm ff. When I am trying to start energy > > minimization I got an error: > > > > > > Steepest Descents: > > > > Tolerance (Fmax) = 1.00000e+00 > > > > Number of steps = 1000 > > > > > > That's means my system is exploding. Please can you advice me on this, > what > > I need to check. > > > > best, > > > > Olga > > > > > > > -- > ************************************ > Dr. Baofu Qiao > Institute for Computational Physics > Universität Stuttgart > Pfaffenwaldring 27 > 70569 Stuttgart > > Tel: +49(0)711 68563607 > Fax: +49(0)711 68563658 > > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >
-- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
