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v0.3.3
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@Cloudac7 Cloudac7 released this 14 Jul 06:50
· 103 commits to master since this release
v0.3.3
3c8d8d5

Add analyzer for metadynamics, including sum hill, reweighting, drawing free energy profile and find MEP with String method.

These changes are inspired by Metadynminer as well as its Python version Metadynminer.py and stringmethod. And the implementation refered to these projects.

Thanks!

And for detail of these methods, please refer to the following papers.

  • G.A. Tribello, M. Bonomi, D. Branduardi, C. Camilloni, G. Bussi. "PLUMED2: New feathers for an old bird." Comput. Phys. Commun. 185, 604 (2014), http://dx.doi.org/10.1016/j.cpc.2013.09.018
  • Tiwary, P.; Parrinello, M. A Time-Independent Free Energy Estimator for Metadynamics. J. Phys. Chem. B, 119(3), 736–742 (2015), https://doi.org/10.1021/jp504920s
  • Weinan E, et al. "Simplified and improved string method for computing the minimum energy paths in barrier-crossing events", J. Chem. Phys. 126, 164103 (2007), https://doi.org/10.1063/1.2720838

Full Changelog: v0.3.2...v0.3.3

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