[AMBER] Tool to calculate CSP and NOE for DNA trajectory?

From: Kenneth Huang <kennethneltharion.gmail.com>
Date: Wed, 27 May 2020 19:47:41 -0400

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

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?


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Received on Wed May 27 2020 - 17:00:02 PDT
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