Solvation of benzene derivatives in SC-CO2: a molecular dynamics study of fluorination effectsElectronic supplementary information (ESI) available: structures and interaction energies of X-Benz(CO2)n aggregates in the gas phase and table of force field parameters. See http://www.rsc.org/suppdata/nj/b3/b304300b/

2003 ◽  
Vol 27 (9) ◽  
pp. 1319 ◽  
Author(s):  
Nicolas Galand ◽  
Georges Wipff
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Gas Phase ◽  
Supplementary Information ◽  
Interaction Energies ◽  
Benzene Derivatives ◽  
Force Field Parameters

scholarly journals New CHARMM force field parameters for dehydrated amino acid residues, the key to lantibiotic molecular dynamics simulations

RSC Advances ◽  
2014 ◽  
Vol 4 (89) ◽  
pp. 48621-48631 ◽  
Author(s):  
Eleanor R. Turpin ◽  
Sam Mulholland ◽  
Andrew M. Teale ◽  
Boyan B. Bonev ◽  
Jonathan D. Hirst
Keyword(s):  
Molecular Dynamics ◽  
Amino Acid ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Amino Acid Residues ◽  
Charmm Force Field ◽  
Force Field Parameters ◽  
Dynamics Simulations

A test of improved force field parameters for urea: molecular-dynamics simulations of urea crystals

2012 ◽  
Vol 18 (8) ◽  
pp. 3455-3466 ◽  
Author(s):  
Gül Altınbaş Özpınar ◽  
Frank R. Beierlein ◽  
Wolfgang Peukert ◽  
Dirk Zahn ◽  
Timothy Clark
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Force Field Parameters ◽  
Dynamics Simulations

scholarly journals Intermolecular Force Field Parameters Optimization for Computer Simulations of CH4in ZIF-8

2016 ◽  
Vol 2016 ◽  
pp. 1-6
Author(s):  
Phannika Kanthima ◽  
Pikul Puphasuk ◽  
Tawun Remsungnen
Keyword(s):  
Force Field ◽  
Md Simulations ◽  
Binding Energies ◽  
Parameters Optimization ◽  
Interaction Energies ◽  
Intermolecular Force ◽  
Amber Force Field ◽  
De Algorithm ◽  
Force Field Parameters ◽  
Structural Behaviors

The differential evolution (DE) algorithm is applied for obtaining the optimized intermolecular interaction parameters between CH4and 2-methylimidazolate ([C4N2H5]−) using quantum binding energies of CH4-[C4N2H5]−complexes. The initial parameters and their upper/lower bounds are obtained from the general AMBER force field. The DE optimized and the AMBER parameters are then used in the molecular dynamics (MD) simulations of CH4molecules in the frameworks of ZIF-8. The results show that the DE parameters are better for representing the quantum interaction energies than the AMBER parameters. The dynamical and structural behaviors obtained from MD simulations with both sets of parameters are also of notable differences.

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