An adaptive umbrella sampling procedure in conformational analysis using molecular dynamics and its application to glycol

  • Rob W. W. Hooft, Bouke P. van Eijck, Jan Kroon
  • The Journal of Chemical Physics, November 1992, American Institute of Physics
  • DOI: 10.1063/1.463947

How to efficiently find the energy profile of a rotational degree of freedom in a molecule

What is it about?

This paper describes an iterative way to find the total energy profile for a rotation in a molecule. Every time a short molecular dynamics run is made, and the results are used to update the energy profile. The new estimated profile is inverted and added to the force field. This way we help the structure go to the higher-energy states in the next simulation run.

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The following have contributed to this page: Rob Hooft