[gmx-users] Many energygrps to output

Yun Shi yunshi09 at gmail.com
Thu Feb 7 20:13:34 CET 2013

Hi all,

I want to rerun a trajectory to calculate interaction energies between
each residue of protein A and protein B. In other words, I want to
calculate interaction energies for pairs A1 - B, A2-B, A3-B, A4-B...,

So instead of making an index file with 399 groups of each residue in
A and typing in rerun.mdp file 400 group names as
"energygrps = A1 A2 A3 A4 ... A399 B", and issuing g_energy command 399 times,

is there an easier way to do this in Gromacs?


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