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cations

Here are 3 public repositories matching this topic...

ajaymur91 / CLIPS

Fast estimation of ion-pairing for screening electrolytes

free-energy gromacs pmf plumed metadynamics cations free-energy-calculations potential-of-mean-force opes

Updated Aug 23, 2022
Shell

choderalab / saltswap

Package to fluctuate the number of counterions in an OpenMM simulation

simulation salt openmm reservoir water salt-concentration chemical-potential cations osmostat

Updated Sep 20, 2021
Jupyter Notebook

fboschetty / ProbeDataTools

Python code for processing probe data

liquid probe-data mineral cations

Updated Oct 24, 2023
Python

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