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IAlibay / saltpy

A python toolset for calculating and adding salt concentration to solvated atomistic systems
GNU Lesser General Public License v3.0
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Implement OpenMM's algorithm #5

Open IAlibay opened 3 years ago

IAlibay commented 3 years ago

OpenMM's Modeller uses a neutralize-then-add approach, which probably yields different values: https://github.com/openmm/openmm/blob/master/wrappers/python/simtk/openmm/app/modeller.py

It should be simple enough to implement this.

IAlibay commented 3 years ago

This is what needs looking at: https://github.com/openmm/openmm/blob/fad931272ceb51716face849d8bbffc810759954/wrappers/python/openmm/app/modeller.py#L260