Analytic gradient and molecular dynamics simulations using the fragment molecular orbital method combined with effective potentials

Theoretical Chemistry Accounts

Volumn 131, Issue 3, 2012, Pages 1-15

  Nagata, Takeshi ^a,b   Fedorov, Dmitri G ^a   Kitaura, Kazuo ^a,b  

^a NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

^b KYOTO UNIVERSITY   (Japan)

Author keywords

Analytic gradient; EFP; FMO; FMO EFP; FMO McP; Large molecule; McP; MD; Nose Hoover; NVT; Polypeptide; Protein; QM MM; Relativistic effect; SCZV; Solvent; Zwitterion

Indexed keywords

EID: 84857296023     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-012-1136-8     Document Type: Article

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