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Protein-ligand example has non-zero charge #1136

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mattwthompson opened this issue Jan 10, 2025 · 0 comments · May be fixed by #1175

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mattwthompson commented Jan 10, 2025

          I also noticed that the system produced by the protein_ligand example has a net charge of 3 (this is also reported by GROMPP):

>>> import openmm
>>> 
>>> nbforce = openmm_system.getForces()[0]
>>> charge = 0 * openmm.unit.elementary_charge
>>> for i in range(nbforce.getNumParticles()):
...     charge += nbforce.getParticleParameters(i)[0]
>>> charge
Quantity(value=2.9999999198778937, unit=elementary charge)

Originally posted by @Yoshanuikabundi in #1119 (review)

The text was updated successfully, but these errors were encountered:

j-wags assigned mattwthompson

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Make protein-ligand example charge-neutral #1175

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