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
GROMACS feels so puny by comparison...
blacklinen99 4 months ago
where is the music, man?
atkatchenko1 1 year ago