MD2NOE

MD2NOE


Synopsis

Direct NOE simulation from long MD trajectories.

Description

MD2NOE, is presented which calculates Nuclear Overhauser Effect (NOE) build-up curves directly from molecular dynamics (MD) trajectories. It differs from traditional approaches in that it calculates correlation functions directly from the trajectory instead of extracting inverse sixth power distance terms as an intermediate step in calculating NOEs. 

URL

http://glycam.org/docs/othertoolsservice/download-docs/publication-materials/md2noe/

Versions

NMRbox Version Software Version
2.0.0 1.0,

Keywords

  • Molecular Dynamics