scholarly journals A flexible-molecule force field to model and study hexanitrohexaazaisowurtzitane (CL-20) – polymorphism under extreme conditions

RSC Advances ◽  
2019 ◽  
Vol 9 (68) ◽  
pp. 39649-39661
Author(s):  
X. Bidault ◽  
S. Chaudhuri
Keyword(s):  
Quantum Chemistry ◽  
Force Field ◽  
Extreme Conditions ◽  
Flexible Molecule

The quantum-chemistry based force field developed by Smith and Bharadwaj is transferred to hexanitrohexaazaisowurtzitane (CL20), revealing pressure-induced alterations of ε-CL20.

Development of an Accurate and Robust Polarizable Molecular Mechanics Force Field from ab Initio Quantum Chemistry

2004 ◽  
Vol 108 (4) ◽  
pp. 621-627 ◽  
Author(s):  
George A. Kaminski ◽  
Harry A. Stern ◽  
B. J. Berne ◽  
Richard A. Friesner
Keyword(s):  
Quantum Chemistry ◽  
Force Field ◽  
Ab Initio ◽  
Molecular Mechanics

Quantum Chemistry Based Force Field for Simulations of Poly(propylene oxide) and Its Oligomers

1998 ◽  
Vol 102 (50) ◽  
pp. 10318-10323 ◽  
Author(s):  
Grant D. Smith ◽  
Oleg Borodin ◽  
Dmitry Bedrov
Keyword(s):  
Quantum Chemistry ◽  
Force Field ◽  
Propylene Oxide ◽  
Poly Propylene

A Quantum Chemistry Based Force Field for Poly(dimethylsiloxane)

2004 ◽  
Vol 108 (52) ◽  
pp. 20340-20350 ◽  
Author(s):  
James S. Smith ◽  
Oleg Borodin ◽  
Grant D. Smith
Keyword(s):  
Quantum Chemistry ◽  
Force Field

scholarly journals FragBuilder: An efficient Python library to setup quantum chemistry calculations on peptides models

2013 ◽  
Author(s):  
Anders Steen Christensen ◽  
Thomas Hamelryck ◽  
Jan H Jensen
Keyword(s):  
Quantum Chemistry ◽  
Force Field ◽  
Molecular Mechanics ◽  
Side Chain ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Model Peptide ◽  
Quantum Chemistry Calculations ◽  
Set Up ◽  
Model Structures

We present a powerful Python library to quickly and efficiently generate realistic peptide model structures. The library makes it possible to quickly set up quantum mechanical calculations on model peptide structures. It is possible to manually specify a specific conformation of the peptide. Additionally the library also offers sampling of backbone conformations and side chain rotamer conformations from continuous distributions. The generated peptides can then be geometry optimized by the MMFF94 molecular mechanics force field via convenient functions inside the library. Finally, it is possible to output the resulting structures directly to files in XYZ and PDB formats, or optionally directly as input files for a quantum chemistry program. FragBuilder is freely available at https://github.com/jensengroup/fragbuilder/ under the terms of the BSD open source license.

scholarly journals FragBuilder: An efficient Python library to setup quantum chemistry calculations on peptides models

2013 ◽  
Author(s):  
Anders Steen Christensen ◽  
Jan H Jensen ◽  
Thomas Hamelryck
Keyword(s):  
Quantum Chemistry ◽  
Force Field ◽  
Molecular Mechanics ◽  
Side Chain ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Model Peptide ◽  
Quantum Chemistry Calculations ◽  
Set Up ◽  
Model Structures

We present a powerful Python library to quickly and efficiently generate realistic peptide model structures. The library makes it possible to quickly set up quantum mechanical calculations on model peptide structures. It is possible to manually specify a specific conformation of the peptide. Additionally the library also offers sampling of backbone conformations and side chain rotamer conformations from continuous distributions. The generated peptides can then be geometry optimized by the MMFF94 molecular mechanics force field via convenient functions inside the library. Finally, it is possible to output the resulting structures directly to files in XYZ and PDB formats, or optionally directly as input files for a quantum chemistry program. FragBuilder is freely available at https://github.com/jensengroup/fragbuilder/ under the terms of the BSD open source license.

Quantum Chemistry Based Force Field for Simulations of Poly(vinylidene fluoride)

2000 ◽  
Vol 33 (11) ◽  
pp. 4264-4270 ◽  
Author(s):  
Oleksiy G. Byutner ◽  
Grant D. Smith
Keyword(s):  
Quantum Chemistry ◽  
Force Field ◽  
Vinylidene Fluoride ◽  
Poly Vinylidene Fluoride

Quantum-Chemistry-Based Force Field for Simulations of Dimethylnitramine

1999 ◽  
Vol 103 (4) ◽  
pp. 705-713 ◽  
Author(s):  
Grant D. Smith ◽  
Rishikesh K. Bharadwaj ◽  
Dmitry Bedrov ◽  
Chakravarthy Ayyagari
Keyword(s):  
Quantum Chemistry ◽  
Force Field
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