choderalab / saltswap

Package to fluctuate the number of counterions in an OpenMM simulation
MIT License
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Updated free energies with more accurate values #23

Closed gregoryross closed 7 years ago

gregoryross commented 7 years ago

The free energies and average volumes necessary for setting the chemical potential have been updated with more accurate values. Previously, the free energies and volumes were computed from 3 SAMS simulations; these new values have been computed from 10 SAMS simulations.

The free energies and average volumes in this PR have been used to generate the results in the upcoming manuscript.