%0 Journal Article %1 doi:10.1021/ct500077d %A Junghans, Christoph %A Perez, Danny %A Vogel, Thomas %D 2014 %J Journal of Chemical Theory and Computation %K chemistry dynamics mechanics molecular physics statistical unread %N 5 %P 1843-1847 %R 10.1021/ct500077d %T Molecular Dynamics in the Multicanonical Ensemble: Equivalence of Wang–Landau Sampling, Statistical Temperature Molecular Dynamics, and Metadynamics %U http://pubs.acs.org/doi/abs/10.1021/ct500077d %V 10 %X We show a direct formal relationship between the Wang–Landau iteration PRL 86, 2050 (2001), metadynamics PNAS 99, 12562 (2002), and statistical temperature molecular dynamics (STMD) PRL 97, 050601 (2006) that are the major work-horses for sampling from generalized ensembles. We demonstrate that STMD, itself derived from the Wang–Landau method, can be made indistinguishable from metadynamics. We also show that Gaussian kernels significantly improve the performance of STMD, highlighting the practical benefits of this improved formal understanding.

@article{doi:10.1021/ct500077d, abstract = { We show a direct formal relationship between the Wang–Landau iteration [PRL 86, 2050 (2001)], metadynamics [PNAS 99, 12562 (2002)], and statistical temperature molecular dynamics (STMD) [PRL 97, 050601 (2006)] that are the major work-horses for sampling from generalized ensembles. We demonstrate that STMD, itself derived from the Wang–Landau method, can be made indistinguishable from metadynamics. We also show that Gaussian kernels significantly improve the performance of STMD, highlighting the practical benefits of this improved formal understanding. }, added-at = {2014-06-29T02:20:31.000+0200}, author = {Junghans, Christoph and Perez, Danny and Vogel, Thomas}, biburl = {https://www.bibsonomy.org/bibtex/2b852de16233366a2e75caab72879e3c2/drmatusek}, doi = {10.1021/ct500077d}, eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct500077d}, interhash = {9e37208a32d84a317b862cb29d4d302f}, intrahash = {b852de16233366a2e75caab72879e3c2}, journal = {Journal of Chemical Theory and Computation}, keywords = {chemistry dynamics mechanics molecular physics statistical unread}, month = may, number = 5, pages = {1843-1847}, timestamp = {2014-06-29T02:20:31.000+0200}, title = {Molecular Dynamics in the Multicanonical Ensemble: Equivalence of Wang–Landau Sampling, Statistical Temperature Molecular Dynamics, and Metadynamics}, url = {http://pubs.acs.org/doi/abs/10.1021/ct500077d}, volume = 10, year = 2014 }