force field parametrization Latest Research Papers

Optimal Solution to the Torsional Coefficient Fitting Problem in Force Field Parametrization

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.0c10845 ◽

2021 ◽

Author(s):

Adrian Kania ◽

Krzysztof Sarapata ◽

Michał Gucwa ◽

Anna Wójcik-Augustyn

Keyword(s):

Force Field ◽

Optimal Solution ◽

Force Field Parametrization ◽

Fitting Problem

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The Effect of Using a Twin-Range Cutoff Scheme for Nonbonded Interactions: Implications for Force-Field Parametrization?

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.0c00509 ◽

2020 ◽

Vol 16 (10) ◽

pp. 5985-5990 ◽

Cited By ~ 3

Author(s):

Matthias Diem ◽

Chris Oostenbrink

Keyword(s):

Force Field ◽

Nonbonded Interactions ◽

Force Field Parametrization

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FFParam: Standalone package for CHARMM additive and drude polarizable force field parametrization of small molecules

10.1021/scimeetings.0c04925 ◽

2020 ◽

Author(s):

Anmol Kumar ◽

Ozge Yoluk ◽

Alexander D Mackerell

Keyword(s):

Force Field ◽

Small Molecules ◽

Polarizable Force Field ◽

Force Field Parametrization

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FFParam: Standalone package for CHARMM additive and drude polarizable force field parametrization of small molecules

10.1021/scimeetings.0c04933 ◽

2020 ◽

Author(s):

Anmol Kumar ◽

Ozge Yoluk ◽

Alexander D Mackerell

Keyword(s):

Force Field ◽

Small Molecules ◽

Polarizable Force Field ◽

Force Field Parametrization

Download Full-text

FFParam: Standalone package for CHARMM additive and drude polarizable force field parametrization of small molecules

10.1021/scimeetings.0c04903 ◽

2020 ◽

Author(s):

Anmol Kumar ◽

Ozge Yoluk ◽

Alexander D Mackerell

Keyword(s):

Force Field ◽

Small Molecules ◽

Polarizable Force Field ◽

Force Field Parametrization

Download Full-text

FFParam: Standalone package for CHARMM additive and drude polarizable force field parametrization of small molecules

10.1021/scimeetings.0c04934 ◽

2020 ◽

Author(s):

Anmol Kumar ◽

Ozge Yoluk ◽

Alexander D Mackerell

Keyword(s):

Force Field ◽

Small Molecules ◽

Polarizable Force Field ◽

Force Field Parametrization

Download Full-text

FFParam: Standalone package for CHARMM additive and drude polarizable force field parametrization of small molecules

10.1021/scimeetings.0c04926 ◽

2020 ◽

Author(s):

Anmol Kumar ◽

Ozge Yoluk ◽

Alexander D Mackerell

Keyword(s):

Force Field ◽

Small Molecules ◽

Polarizable Force Field ◽

Force Field Parametrization

Download Full-text

FFParam: Standalone package for CHARMM additive and drude polarizable force field parametrization of small molecules

10.1021/scimeetings.0c04904 ◽

2020 ◽

Author(s):

Anmol Kumar ◽

Ozge Yoluk ◽

Alexander D Mackerell

Keyword(s):

Force Field ◽

Small Molecules ◽

Polarizable Force Field ◽

Force Field Parametrization

Download Full-text

FFParam: Standalone package for CHARMM additive and drude polarizable force field parametrization of small molecules

10.1021/scimeetings.0c04905 ◽

2020 ◽

Cited By ~ 1

Author(s):

Anmol Kumar ◽

Ozge Yoluk ◽

Alexander D Mackerell

Keyword(s):

Force Field ◽

Small Molecules ◽

Polarizable Force Field ◽

Force Field Parametrization

Download Full-text

Accelerated Optimization Methods for Force‐Field Parametrization in Battery Electrode Manufacturing Modeling

Batteries & Supercaps ◽

10.1002/batt.202000049 ◽

2020 ◽

Vol 3 (8) ◽

pp. 721-730 ◽

Cited By ~ 3

Author(s):

Teo Lombardo ◽

Jean‐Baptiste Hoock ◽

Emiliano N. Primo ◽

Alain C. Ngandjong ◽

Marc Duquesnoy ◽

...

Keyword(s):

Force Field ◽

Optimization Methods ◽

Battery Electrode ◽

Force Field Parametrization

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force field parametrization
Recently Published Documents

TOTAL DOCUMENTS

H-INDEX

Optimal Solution to the Torsional Coefficient Fitting Problem in Force Field Parametrization

The Effect of Using a Twin-Range Cutoff Scheme for Nonbonded Interactions: Implications for Force-Field Parametrization?

FFParam: Standalone package for CHARMM additive and drude polarizable force field parametrization of small molecules

FFParam: Standalone package for CHARMM additive and drude polarizable force field parametrization of small molecules

FFParam: Standalone package for CHARMM additive and drude polarizable force field parametrization of small molecules

FFParam: Standalone package for CHARMM additive and drude polarizable force field parametrization of small molecules

FFParam: Standalone package for CHARMM additive and drude polarizable force field parametrization of small molecules

FFParam: Standalone package for CHARMM additive and drude polarizable force field parametrization of small molecules

FFParam: Standalone package for CHARMM additive and drude polarizable force field parametrization of small molecules

Accelerated Optimization Methods for Force‐Field Parametrization in Battery Electrode Manufacturing Modeling

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force field parametrizationRecently Published Documents

TOTAL DOCUMENTS

H-INDEX

Optimal Solution to the Torsional Coefficient Fitting Problem in Force Field Parametrization

The Effect of Using a Twin-Range Cutoff Scheme for Nonbonded Interactions: Implications for Force-Field Parametrization?

FFParam: Standalone package for CHARMM additive and drude polarizable force field parametrization of small molecules

FFParam: Standalone package for CHARMM additive and drude polarizable force field parametrization of small molecules

FFParam: Standalone package for CHARMM additive and drude polarizable force field parametrization of small molecules

FFParam: Standalone package for CHARMM additive and drude polarizable force field parametrization of small molecules

FFParam: Standalone package for CHARMM additive and drude polarizable force field parametrization of small molecules

FFParam: Standalone package for CHARMM additive and drude polarizable force field parametrization of small molecules

FFParam: Standalone package for CHARMM additive and drude polarizable force field parametrization of small molecules

Accelerated Optimization Methods for Force‐Field Parametrization in Battery Electrode Manufacturing Modeling

force field parametrization
Recently Published Documents