A systematic approach to calibrate a transferable polarizable force field parameter set for primary alcohols

2017 ◽  
Vol 38 (8) ◽  
pp. 508-517 ◽  
Author(s):  
Koen M. Visscher ◽  
C. Ruben Vosmeer ◽  
Rosa A. Luirink ◽  
Daan P. Geerke
Keyword(s):  
Force Field ◽  
Systematic Approach ◽  
Field Parameter ◽  
Primary Alcohols ◽  
Polarizable Force Field ◽  
Force Field Parameter

scholarly journals FFopt: An Automated Molecular Dynamics Force Field Parameter Optimization

2011 ◽  
Vol 100 (3) ◽  
pp. 148a
Author(s):  
Joseph C. Fogarty ◽  
Adri C.T. van Duin ◽  
Ananth Y. Grama ◽  
Sagar A. Pandit
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Parameter Optimization ◽  
Field Parameter ◽  
Force Field Parameter

scholarly journals A novel force field parameter optimization method based on LSSVR for ECEPP

FEBS Letters ◽  
2011 ◽  
Vol 585 (6) ◽  
pp. 888-892 ◽  
Author(s):  
Yunling Liu ◽  
Lan Tao ◽  
Jianjun Lu ◽  
Shuo Xu ◽  
Qin Ma ◽  
...  
Keyword(s):  
Force Field ◽  
Parameter Optimization ◽  
Optimization Method ◽  
Field Parameter ◽  
Force Field Parameter

Force Field Parameter Development for the Thiolate/Defective Au(111) Interface

Langmuir ◽  
2020 ◽  
Vol 36 (15) ◽  
pp. 4098-4107 ◽  
Author(s):  
Guobing Zhou ◽  
Chang Liu ◽  
Lloyd A. Bumm ◽  
Liangliang Huang
Keyword(s):  
Force Field ◽  
Field Parameter ◽  
Force Field Parameter

scholarly journals Force field parameter estimation of functional perfluoropolyether lubricants

2011 ◽  
Vol 109 (7) ◽  
pp. 07B728 ◽  
Author(s):  
Robert Smith ◽  
Pil Seung Chung ◽  
Janice A. Steckel ◽  
Myung S. Jhon ◽  
Lorenz T. Biegler
Keyword(s):  
Parameter Estimation ◽  
Force Field ◽  
Field Parameter ◽  
Force Field Parameter

scholarly journals Development of a Tuned Interfacial Force Field Parameter Set for the Simulation of Protein Adsorption to Silica Glass

2012 ◽  
Vol 7 (1) ◽  
pp. 56 ◽  
Author(s):  
James A. Snyder ◽  
Tigran Abramyan ◽  
Jeremy A. Yancey ◽  
Aby A. Thyparambil ◽  
Yang Wei ◽  
...  
Keyword(s):  
Force Field ◽  
Protein Adsorption ◽  
Silica Glass ◽  
Field Parameter ◽  
Force Field Parameter ◽  
Interfacial Force
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