We went round and round on this when getting leap and AMBER Cornell et
al. in production, and in the end Peter Kollman optimistically said we
could always revisit it later. I speculate we would have copied whatever
CHARMM did/does for out-of-plane terms as the next-least path of
resistance, had that team gotten back to it.
Bill
On 9/24/20 8:29 PM, Matias Machado wrote:
> On the other hand, defining chiral centers with improper terms will be an issue, but this is not used in all-atoms force fields, so you shouldn't have a problem... however it's my nightmare for using coarse-grained models:-(
--
Phobrain.com
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Received on Thu Sep 24 2020 - 23:00:02 PDT
