A modern workflow for force-field development - Bridging quantum mechanics and atomistic computational models

Computer Physics Communications

Volumn 182, Issue 10, 2011, Pages 2184-2191

  Reith, Dirk ^a   Kirschner, Karl N ^a  

^a FRAUNHOFER INSTITUTE FOR ALGORITHMS AND SCIENTIFIC COMPUTING SCAI   (Germany)

Author keywords

Atomistic force fields; Multiscale modeling; Parameter optimization; Scientific workflows

Indexed keywords

ATOMIC CHARGE; COMPUTATIONAL MODEL; ERROR-PRONE PROCESS; FORCE FIELDS; GASPHASE; HIGH RESOLUTION; MULTI-SCALE MODELING; MULTISCALES; PARAMETER OPTIMIZATION; SCIENTIFIC WORKFLOWS;

COMPUTATIONAL CHEMISTRY; METHANOL; OPTIMIZATION; QUANTUM THEORY;

MECHANICS;

EID: 79960066170     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2011.05.018     Document Type: Article

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