Hi all,
A general question- does anyone know of tools (assuming there isn't a
combined suite) for calculating CSP or NOEs from a trajectory? I know
there's SPARTA+ and shiftX2 for protein CSPs for proteins, but with DNA all
I've seen is the NMR option in Gaussian, which seems prohibitively
expensive.
Likewise for NOEs I know of MD2NOE but haven't ever used it in context of
DNA, and other than back-calculating from the distance restraints, I was
just wondering if there had been any other options in cpptraj?
Best,
Kenneth
--
Ask yourselves, all of you, what power would hell have if those imprisoned
here could not dream of heaven?
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Received on Wed May 27 2020 - 17:00:02 PDT
