[gmx-users] positional restraint

Hi, I was wondering if it would be possible to apply positional restraint to an atom w.r.t an arbitrary coordinate. Say for eg. I want to constrain the distance between an atom and the origin(0,0,0) during MD. Is it possible to do that in GROMACS. Thanks Krishna

[gmx-users] g_hbond error

Hi, Has any one encountered this error while using g_hbond? * Select a group: 12 Selected 12: 'SOL' Select a group: 12 Selected 12: 'SOL' Calculating hydrogen bonds in SOL (20949 atoms)