Hello,
I have been using GAFF with the ff99SB forcefield for small organic
molecules. Is this a reasonable setup to use?
I know there is GAFF2, so that is an easy change... should I be using
something other than ff99SB?
The molecules are typically under 50 atoms, are mainly amines and ethanols.
I am also interested in druglike molecules such as nitralin and caffeine
etc, these are polar molecules with many rings inside them... Will the same
methods be alright for them?
Thanks,
Melania
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Received on Wed Jun 05 2019 - 14:30:02 PDT
