Some clarification ....
> The recently published SMIRNOFF force field seems to "outperforms" GAFF(2)
I don't think that is accurate. The paper says "In summary, then,
SMIRNOFF99Frosst v1.0.7 provides a level of accuracy on these tests that is
comparable
to that of its sibling GAFF"
by just using a subset of GAFF2 parameters (without any further
> optimization)
No it does not just use a subset of GAFF2. From the paper:
"SMIRNOFF99Frosst, derived by converting and adapting AMBER parm99 and
Merck’s parm.Frosst". In the SI, it states that they adjusted some
parameters "to improve generality, and also imported several parameters
from GAFF2.
Best,
--Niel
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Received on Fri Jun 07 2019 - 12:30:02 PDT
