Predicting water uptake in poly(perfluorosulfonic acids) using force field simulation methods

2010 ◽  
Vol 12 (43) ◽  
pp. 14543 ◽  
Author(s):  
Xiaofeng Li ◽  
Feng Li ◽  
Yue Shi ◽  
Qing Chen ◽  
Huai Sun
Keyword(s):  
Force Field ◽  
Water Uptake ◽  
Simulation Methods ◽  
Field Simulation

Millimeter-Scale and Billion-Atom Reactive Force Field Simulation on Sunway Taihulight

2020 ◽  
Vol 31 (12) ◽  
pp. 2954-2967
Author(s):  
Ping Gao ◽  
Xiaohui Duan ◽  
Tingjian Zhang ◽  
Meng Zhang ◽  
Bertil Schmidt ◽  
...  
Keyword(s):  
Force Field ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Field Simulation ◽  
Sunway Taihulight

Twin Induced Sensitivity Enhancement of HMX versus Shock: A Molecular Reactive Force Field Simulation

2013 ◽  
Vol 117 (46) ◽  
pp. 24368-24374 ◽  
Author(s):  
Yushi Wen ◽  
Xianggui Xue ◽  
Xiaoqing Zhou ◽  
Feng Guo ◽  
Xinping Long ◽  
...  
Keyword(s):  
Force Field ◽  
Sensitivity Enhancement ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Field Simulation

scholarly journals Improving Small Molecule Force Fields by Identifying and Characterizing Small Molecules with Inconsistent Parameters

2020 ◽  
Author(s):  
Jordan Ehrman ◽  
Victoria T. Lim ◽  
Caitlin C. Bannan ◽  
Nam Thi ◽  
Daisy Kyu ◽  
...  
Keyword(s):  
Force Field ◽  
Small Molecules ◽  
Small Molecule ◽  
Force Fields ◽  
Use Of Force ◽  
Chemical System ◽  
Simulation Methods ◽  
Field Development ◽  
Force Field Development ◽  
Atomic Coordinates

Many molecular simulation methods use force fields to help model and simulate molecules and their behavior in various environments. Force fields are sets of functions and parameters used to calculate the potential energy of a chemical system as a function of the atomic coordinates. Despite the widespread use of force fields, their inadequacies are often thought to contribute to systematic errors in molecular simulations. Furthermore, different force fields tend to give varying results on the same systems with the same simulation settings. Here, we present a pipeline for comparing the geometries of small molecule conformers. We aimed to identify molecules or chemistries that are particularly informative for future force field development because they display inconsistencies between force fields. We applied our pipeline to a subset of the eMolecules database, and highlighted molecules that appear to be parameterized inconsistently across different force fields. We then identified over-represented functional groups in these molecule sets. The molecules and moieties identified by this pipeline may be particularly helpful for future force field parameterization.

Force field simulation of moving ions in multi-molecular systems

1984 ◽  
Vol 21 (4) ◽  
pp. 313-326 ◽  
Author(s):  
W. Charzewski ◽  
G.W. Herzog ◽  
H. Leitner
Keyword(s):  
Force Field ◽  
Molecular Systems ◽  
Field Simulation
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