[gmx-users] Calculation of the Force on the center of bonds

[Rasoul Nasiri]

Dear All,

I need to define interaction sites on the center of C-H bonds instead
of nuclei of each atom. The main reason was that non-bonding
parameters (sigma and epsilon) have been parametrized in these centers
and those are only available for the center of C-H.


So, I just wanted to know how calculation of force can be implemented
by GROMACS in this case.



Best wishes
Rasoul