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

Rasoul Nasiri nasiri1355 at gmail.com
Mon Feb 11 18:01:18 CET 2013

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

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