The generalized hybrid orbital method for combined quantum mechanical/molecular mechanical calculations: Formulation and tests of the analytical derivatives

Theoretical Chemistry Accounts

Volumn 104, Issue 5, 2000, Pages 336-343

  Amara, Patricia ^a   Field, Martin J ^a   Alhambra, Cristobal ^b   Gao, Jiali ^b  

^a INSTITUT DE BIOLOGIE STRUCTURALE   (France)

^b UNIVERSITY AT BUFFALO   (United States)

Author keywords

Analytic first derivatives; Geometry optimization; Hybrid method; Molecular dynamics; Protein simulation

Indexed keywords

EID: 0034375393     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s002140000153     Document Type: Article

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