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Journal of Computational Chemistry

Volumn 33, Issue 26, 2012, Pages 2108-2117

Interfacing the GROMOS (Bio)molecular simulation software to quantum-chemical program packages

(3) Meier, Katharina a Schmid, Nathan a Van Gunsteren, Wilfred F a

a ETH ZURICH (Switzerland)

Author keywords

GROMOS; MNDO; molecular dynamics; QM MM simulation; TURBOMOLE; water

Indexed keywords

DENSITY FUNCTIONALS; DIRECT COUPLING; EXECUTABLES; GROMOS; IMPLEMENTATION SCHEME; MNDO; MODEL TESTING; MOLECULAR SIMULATIONS; PROGRAM PACKAGES; QM/MM SIMULATION; SEMI-EMPIRICAL; SOLUTE MOLECULES; TEST SYSTEMS; TURBOMOLE;

MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; QUANTUM CHEMISTRY; SOFTWARE PACKAGES; TESTING; WATER;

HAMILTONIANS;

4 HYDROXYBENZYLIDENE 1,2 DIMETHYLIMIDAZOLINONE; 4-HYDROXYBENZYLIDENE-1,2-DIMETHYLIMIDAZOLINONE; IMIDAZOLINE DERIVATIVE; WATER;

ARTICLE; CHEMISTRY; COMPUTER PROGRAM; DIMERIZATION; MOLECULAR DYNAMICS; QUANTUM THEORY;

DIMERIZATION; IMIDAZOLINES; MOLECULAR DYNAMICS SIMULATION; QUANTUM THEORY; SOFTWARE; WATER;

EID: 84866250085 PISSN: 01928651 EISSN: 1096987X Source Type: Journal
DOI: 10.1002/jcc.23047 Document Type: Article

Times cited : (17)

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