[gmx-users] Taking difference of forces in two trajectories

Sikandar Mashayak symashayak at gmail.com
Thu Mar 31 23:41:44 CEST 2011


I want to test two test potentials compared to reference potential.

I have md trajectories from reference potential. So I do mdrun -rerun with
two different test potentials and get two separate trajectory files. Now I
want to compute difference between forces acting on each atom in each frame
due to different test potentials. Is there any way where two trajectories
with same position values but different forces can be used to get third .trr
file with forces which are difference of first two?

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