Free Energy Reconstruction from Logarithmic Mean-Force Dynamics Using Multiple Nonequilibrium Trajectories

2017 ◽  
Vol 13 (7) ◽  
pp. 3106-3119 ◽  
Author(s):  
Tetsuya Morishita ◽  
Yasushige Yonezawa ◽  
Atsushi M. Ito
Keyword(s):  
Free Energy ◽  
Logarithmic Mean ◽  
Force Dynamics ◽  
Energy Reconstruction

Isokinetic approach in logarithmic mean-force dynamics for on-the-fly free energy reconstruction

2018 ◽  
Vol 706 ◽  
pp. 633-640 ◽  
Author(s):  
Tetsuya Morishita ◽  
Takenobu Nakamura ◽  
Wataru Shinoda ◽  
Atsushi M. Ito
Keyword(s):  
Free Energy ◽  
Logarithmic Mean ◽  
Force Dynamics ◽  
Energy Reconstruction

scholarly journals An ab initio approach to free-energy reconstruction using logarithmic mean force dynamics

2014 ◽  
Vol 140 (18) ◽  
pp. 184110 ◽  
Author(s):  
Makoto Nakamura ◽  
Masao Obata ◽  
Tetsuya Morishita ◽  
Tatsuki Oda
Keyword(s):  
Free Energy ◽  
Ab Initio ◽  
Logarithmic Mean ◽  
Force Dynamics ◽  
Energy Reconstruction ◽  
Ab Initio Approach

On-the-fly reconstruction of free-energy profiles using logarithmic mean-force dynamics

2013 ◽  
Vol 34 (16) ◽  
pp. 1375-1384 ◽  
Author(s):  
Tetsuya Morishita ◽  
Satoru G. Itoh ◽  
Hisashi Okumura ◽  
Masuhiro Mikami
Keyword(s):  
Free Energy ◽  
Logarithmic Mean ◽  
Force Dynamics ◽  
Energy Profiles ◽  
Free Energy Profiles

Free-energy calculation via mean-force dynamics using a logarithmic energy landscape

2012 ◽  
Vol 85 (6) ◽  
Author(s):  
Tetsuya Morishita ◽  
Satoru G. Itoh ◽  
Hisashi Okumura ◽  
Masuhiro Mikami
Keyword(s):  
Free Energy ◽  
Energy Landscape ◽  
Free Energy Calculation ◽  
Energy Calculation ◽  
Force Dynamics ◽  
Logarithmic Energy

scholarly journals Free energy reconstruction from steered dynamics without post-processing

2010 ◽  
Vol 229 (19) ◽  
pp. 7129-7146 ◽  
Author(s):  
Manuel Athènes ◽  
Mihai-Cosmin Marinica
Keyword(s):  
Free Energy ◽  
Post Processing ◽  
Energy Reconstruction

scholarly journals Metashooting: a novel tool for free energy reconstruction from polymorphic phase transition mechanisms

2018 ◽  
Vol 211 ◽  
pp. 235-251
Author(s):  
Samuel Alexander Jobbins ◽  
Salah Eddine Boulfelfel ◽  
Stefano Leoni
Keyword(s):  
Phase Transition ◽  
Free Energy ◽  
Surface Reconstruction ◽  
Energy Surface ◽  
Free Energy Surface ◽  
Polymorphic Phase Transition ◽  
Energy Reconstruction ◽  
Transformation Mechanisms ◽  
Simulation Scheme

Metashooting, a novel simulation scheme, combines free energy surface reconstruction and detailed elucidation of transformation mechanisms.

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