[gmx-users] calculate torsional energy of the ligand from the trajectory

[Minami Mo]

Hi all,

Does anyone know how to extract the torsional energy of (only) the
ligand from the MD simulation bounded to a protein? I have been
searching for it for some times but seem it was not asked before.

My current idea is to extract the ligand in each frame to a pdb file,
and do the calculation. Any suggestion or tool that may serve this
purpose?

Thanks.

Minami