[Mixture] Fix Hvap Calculations of Long Chain Molecules

openforcefield / nistdataselection

Records the tools and decisions used to select NIST data for curation.

MIT License

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[Mixture] Fix Hvap Calculations of Long Chain Molecules #65

Closed SimonBoothroyd closed 4 years ago

SimonBoothroyd commented 4 years ago

Description

This PR tentatively fixes a bug in the default Evaluator schema for calculating the enthalpy of vaporisation, whereby the box size provided to packmol is too small causing a failure.

Here the default mass_density input of the build_coordinates_gas protocol is reduced from 0.95 g / mL to 0.1 g / mL

Status

[x] Ready to go