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Volumn 36, Issue 9, 2015, Pages 633-648

The adaptive buffered force QM/MM method in the CP2K and amber software packages

(8) Mones, Letif a Jones, Andrew b Götz, Andreas W c Laino, Teodoro d Walker, Ross C c,e Leimkuhler, Ben b Csányi, Gábor a Bernstein, Noam f

a UNIVERSITY OF CAMBRIDGE (United Kingdom)

b UNIVERSITY OF EDINBURGH (United Kingdom)

c UNIVERSITY OF CALIFORNIA (United States)

d IBM RESEARCH ZURICH (Switzerland)

e UNIVERSITY OF CALIFORNIA (United States)

f NAVAL RESEARCH LABORATORY (United States)

Author keywords

Adaptive quantum mechanics molecular mechanics; Force mixing; Multiscale; Quantum mechanics molecular mechanics

Indexed keywords

AMBER; HAMILTONIANS; MECHANICS; MIXING; QUANTUM THEORY;

ADAPTIVE QUANTUM-MECHANICS/MOLECULAR-MECHANICS; CONVERGENCE TEST; DIMETHYL PHOSPHATES; MULTISCALE; QM SIMULATIONS; REGION MATCHING; SEMIEMPIRICAL HAMILTONIANS; WATER AUTOPROTOLYSIS;

DENSITY FUNCTIONAL THEORY;

DIMETHYL PHOSPHATE; ORGANOPHOSPHORUS COMPOUND; WATER; ZINC;

CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; HYDROLYSIS; QUANTUM THEORY; SOFTWARE; THERMOMETER;

COMPUTER SIMULATION; HYDROLYSIS; MOLECULAR STRUCTURE; ORGANOPHOSPHORUS COMPOUNDS; QUANTUM THEORY; SOFTWARE; THERMOMETERS; WATER; ZINC;

EID: 84923261707 PISSN: 01928651 EISSN: 1096987X Source Type: Journal
DOI: 10.1002/jcc.23839 Document Type: Article

Times cited : (49)

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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.