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

Erik Marklund erikm at xray.bmc.uu.se
Mon Feb 11 18:33:01 CET 2013

Try virtual sites constructions.

On Feb 11, 2013, at 6:01 PM, Rasoul Nasiri wrote:

> 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
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