An automated analysis workflow for optimization of force-field parameters using neutron scattering data

Journal of Computational Physics

Volumn 340, Issue , 2017, Pages 128-137

  Lynch, Vickie E ^a   Borreguero, Jose M ^a   Bhowmik, Debsindhu ^a   Ganesh, Panchapakesan ^a   Sumpter, Bobby G ^a   Proffen, Thomas E ^a   Goswami, Monojoy ^a  

^a OAK RIDGE NATIONAL LABORATORY   (United States)

Author keywords

Biopolymers; CHARMM; Force field optimization; Molecular dynamics; Neutron data analysis; Quasi elastic neutron scattering

Indexed keywords

BIOPOLYMERS; DATA HANDLING; HYDROPHILICITY; INFORMATION ANALYSIS; NANODIAMONDS; NEUTRON SCATTERING;

CHARMM; FIELD OPTIMIZATION; FORCE FIELD PARAMETERS; FORCE-FIELD OPTIMIZATION; FORCEFIELDS; NEUTRON DATA; NEUTRON DATA ANALYSE; QUASIELASTIC NEUTRON SCATTERING; SCATTERING DATA; WORK-FLOWS;

MOLECULAR DYNAMICS;

EID: 85016507030     PISSN: 00219991     EISSN: 10902716     Source Type: Journal    
DOI: 10.1016/j.jcp.2017.03.045     Document Type: Article

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