[gmx-users] Forces on atom which is shifted out of the minimum

[Sebastian Waltz]

Hi all together,

I need to calculate the first derivative of the force or
the second derivative of the potential. Therefore I need
the force on an atom which is shifted out of the minimum
along the constrained bond direction for each time step.
There in the Gromacs code is the force actually calculated?
Does someone has any idea where to start?    


Thanks a lot

Sebastian