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grimme-lab / numsa

Solvent accessible surface area calculation
GNU Lesser General Public License v3.0
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Added default solvents from MNSOL #8

Closed MtoLStoN closed 3 years ago

MtoLStoN commented 3 years ago

Changed the behaviour for Solvent Parameters

  1. Check for local solvent property files
  2. If no .prop file is found, check for default solvent properties from MNSOL
  3. If no default parameters could be found, exit with error.