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

Hi, The trajectory forces do not include the constraint forces. You can verify that by comparing them with those from mdrun -rerun from 2019.x, because constraints are not applied in a rerun. Mark On Wed, 11 Dec 2019 at 17:39, Jacob Monroe wrote: > Hi all, > > I'm working on calculating

[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