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TinkerTools / tinker

Tinker: Software Tools for Molecular Design
https://dasher.wustl.edu/tinker/
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Gaussvol #139

Closed momokchung closed 1 month ago

momokchung commented 11 months ago

Hi Jay,

I implemented GaussVol in this branch of Tinker. You should be able to turn on GaussVol with the keyword "cavmodel gauss-disp". The energy, analysis, and gradient routines all seem to give correct answers, tested against Mike's ffx code. The GaussVol routines are used in spacefill (for volume and SA computation) and in the esolv routines.

jayponder commented 1 month ago

Closing for now, since Patrice Koehl's Alphamol/Unionball code has been added to Tinker in place of Gaussvol.