[AMBER] Most recent GAFF version to use?

From: Melania T <melaniacompchem.gmail.com>
Date: Wed, 5 Jun 2019 17:17:18 -0400

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
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