[gmx-users] pulling direction in Umbrella sampling

help. Thanking you in advance. Regards  Kshatresh Dutta Dubey -- gmx-users mailing listgmx-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 pos

[gmx-users] Error during grompp run

me all suggestions. Thanks in advance Kshatresh Dutta Dubey  -- gmx-users mailing listgmx-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)subs

[gmx-users] Parametrization of Arsenic

Dear all, I have to parametrize As(OH)3 for simulation using gromacs. I have already optimized the molecule using Gaussian and calculated ESP charge fitting. However, I have no idea to generate the .gro and corresponding topology file for this non-standard molecule. Can anyone suggest me tool t