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[lammps-users] pair interaction energies and forces
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[lammps-users] pair interaction energies and forces

From: Jo <jojo412202@...24...>
Date: Tue, 15 Aug 2017 14:19:51 -0400


I am simulating a box of  water molecules, and I would like to output the pair interaction force and energy distribution over radius between O-O, O-H, and H-H interactions. I believe this can be done using something like:

compute ID GROUPID pair/local eng force
dump ID GROUPID local 1000 name.dump index c_ID[1] c_ID[2]

However, I am not getting a reasonable output from this. Can someone explain to me how this is properly done? Should a compute be done separately for each interaction (OO, OH, HH) corresponding to the GROUPID?