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purewater keyword in SPAM #875

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DDGmichigan opened this issue Jan 29, 2021 · 0 comments
Open

purewater keyword in SPAM #875

DDGmichigan opened this issue Jan 29, 2021 · 0 comments

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@DDGmichigan
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Hello,
For mixtures of two solvents ( A+B), A is 10% vol:vol conc and B is TIP3P water. purewater does not calculate the bulk free energy of the A co-solvent
How can we use SPAM to use Mixed solvent interaction free energies, if the reference bulk value cannot be calculated. Any help will be so appreciated. Thanks
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@DDGmichigan