Pull force in NON-EQUILIBRIUM MD

User discussions
1

GROMACS version:2024
GROMACS modification: no

Hi
I just want to make sure that the pull force in non-equilibrium md simulation output reported by gromacs pull code (pullf.xvg) is the applied force exerted BY the spring on the pull group ATOMS and not the force ON spring due to pull group atoms. Am i right?

2

i will appreciate if some one with knowledge of gromacs internal woks or from developers team, could answer my question.
B/R

3

That depends on how you have selected your pull groups in the pull coordinate. It is the force exerted by the spring on the second group.