[gmx-users] Extracting energy from trajectory file

Sandeep Somani ssomani at bii.a-star.edu.sg
Wed Mar 10 07:37:01 CET 2004

Hi all users,

   We need to find the interaction energy between a group of atoms (that
we didn't define before
the simulation) and the rest of the protein. 
Is it possible to extract the van der Waals & coulomb energies from the
positions in trajectory file, rather than 
adding the energy group and re-running the simulation?


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