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joaander committed Jan 18, 2024
1 parent 3bb2d45 commit 56b3209
Showing 1 changed file with 2 additions and 1 deletion.
3 changes: 2 additions & 1 deletion hoomd_validation/lj_fluid.py
Original file line number Diff line number Diff line change
Expand Up @@ -488,8 +488,9 @@ def make_mc_simulation(job, device, initial_state, sim_mode, extra_loggables=Non

lennard_jones_mc = hoomd.hpmc.pair.LennardJones()
lennard_jones_mc.params[('A', 'A')] = dict(
epsilon=epsilon, sigma=sigma, r_cut=r_cut, r_on=r_on, mode='xplor'
epsilon=epsilon, sigma=sigma, r_cut=r_cut, r_on=r_on
)
lennard_jones_mc.mode = 'xplor'
mc.pair_potentials = [lennard_jones_mc]

# pair force to compute virial pressure
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