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Path Integral Ab Initio Molecular Dynamics

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Uploaded by on Aug 13, 2009

Feynman Path Integral Ab Initio Molecular Dynamics sampling of the umbrella sampling window corresponding to the product of the double proton transfer in the FI-FA dimer at 300 K. Note the strong quantum nature of the proton by comparison of the beads' spread of the heavy atoms. Technical details: BLYP exchange-correlation functional in Car-Parrinello MD, massive NH chain thermostated NVT-ensemble, Goedecker PPs, 100 Ry cutoff, Trotter number = 16. For more info see www.cs.sandia.gov/~oavonli

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  • GROMACS feels so puny by comparison...

  • where is the music, man?

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