Dear amber users and developers,
I'd like to calculate the nonbonded (LJ + Coulombic) energy terms for the
interaction between a ligand (residue 164) and a protein (residues 1-163)
but if I use the mask ":1-164", cpptraj will also include the interactions
of the protein and the ligand with themselves.
gromacs tutorials
<
http://www.mdtutorials.com/gmx/complex/09_analysis.html> show
a convenient way to do this, but how can I do the same with cpptraj?
Thanks!
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Received on Thu Apr 29 2021 - 11:30:02 PDT
