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


From: Steve Plimpton <sjplimp@...24...>
Date: Thu, 17 Aug 2017 07:57:09 -0600

You can use compute pair/local and dump local to
output the pairwise force/energy between all (or a subset)
pairs of atoms.   Compute property/local can be added
to list additioanl values in the dump file, like the types
of the 2 atoms in each pair.

You can then post-process to create distributions as a function
of radius.  Or possibly use fix ave/histo to do that on the fly.

Steve

On Tue, Aug 15, 2017 at 12:19 PM, Jo <jojo412202@...24...> wrote:
Hello,

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? 

Thanks

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