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Implement ATM protocol #15

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ijpulidos opened this issue Nov 28, 2023 · 0 comments
Open

Implement ATM protocol #15

ijpulidos opened this issue Nov 28, 2023 · 0 comments

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@ijpulidos
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An implementation of a protocol that uses ATM is desired now that the new Openmm 8.1 release includes the ATMForce class for this specific purpose.

From @jchodera

Recent de Fabritiis ATM paper:
https://doi.org/10.1021/acs.jcim.3c00178
I think they used a simplified version of restraints, but there are probably lots of other choices that work fine to align the molecules if needed.
They also restrained the protein Ca atoms…
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