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
