[gmx-users] Measuring dihedral energy of various selections

Bob Johnson robertjo at physics.upenn.edu
Fri Aug 18 00:53:01 CEST 2006

Hello everyone,
I would like to measure the dihedral energy of certain portions of the same
molecule over the course of a previously calculated trajectory. It's important
that I get the energy of ONLY these portions. I thought of saving the
trajectory of the portion in interest using trjconv. Then using mdrun -rerun to
calculate the dihedral energy of this portion. However, this won't work because
I would have to make a topology file that contains ONLY this portion. Any

More information about the gromacs.org_gmx-users mailing list