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ajkerr0 / kappa

A python package to calculate thermal conductivity across molecular interfaces.
MIT License
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Missing GAFF implementation #61

Closed ajkerr0 closed 7 years ago

ajkerr0 commented 8 years ago

Refer to the literature, and this: http://ambermd.org/antechamber/gaff.html#test1

May be helpful in our structures when don't need to be that accurate at the atomic level. Current sulfur structures are 'cheated' into the system by making parameters that don't exist in default AMBER.

ajkerr0 commented 8 years ago

Also see: http://open-babel.readthedocs.io/en/latest/Forcefields/gaff.html

ajkerr0 commented 8 years ago

GAFF parameters were found within AmberTools (http://ambermd.org/#ff). Bond type perception in molecules is needed.