Re: [AMBER] How does tleap detect improper torsions?

From: Bill Ross <>
Date: Thu, 24 Sep 2020 22:34:55 -0700

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.


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:-(
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Received on Thu Sep 24 2020 - 23:00:02 PDT
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