compute group energies usign reax

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1

Dear Experts

Im using a system having 2 groups. And im using pair_style reax to model the system. and I wanted to compute the potential energy of each group after a minimization disregarding the interaction energy between groups. I understood that group/group keyword cannot be used with reax. Is there a another way to do this.

I tried compute inter grp1 group/group grp1 c

thanks in advance

Milinda Samaraweera
University of Connecticut
Department of Chemistry
55 N Eagleville road
unit 3060
Storrs CT
USA

2

I would just use the rerun command to start from a final minimized
restart file. Do this twice: first time delete group B and compute
that of group A, second time the opposite.

Cheers,
Ray