[gmx-users] Rigid water constraint forces in trajectory output

Hi all, I'm working on calculating radial distribution functions for rigid water models using force-sampling methods, so I need to know forces on each atom. When outputting the forces for a simulation trajectory, does GROMACS include constraint forces? In other words, are the printed forces on

Re: [gmx-users] Pressure coupling problem

Hi Ben, I haven’t seen a response yet, so since I’ve encountered this type of thing before, I’ll chime in with my two cents. I’ve run into similar issues before, and it’s always turned out to be something with the way I set up the simulation. What I’ve found is that if things tend to explode

[gmx-users] Pressure control with constraints incompatible with expanded ensemble

Hi all, I would like to use Gromacs (2018 versions on GPUs) to compute solvation free energies using expanded ensemble simulations. I have no problems in the NVT ensemble, but when I try and implement pressure control I run into errors. Specifically, if I want to use expanded ensemble, I must