Calculation of molecular configuration integrals

Journal of Physical Chemistry B

Volumn 107, Issue 4, 2003, Pages 1048-1055

  Chang, Chia En ^a   Potter, Michael J ^a,b   Gilson, Michael K ^a  

^a UNIVERSITY OF MARYLAND BIOTECHNOLOGY INSTITUTE   (United States)

^b VeraChem LLC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; APPROXIMATION THEORY; COMPUTER SIMULATION; CONFORMATIONS; EIGENVALUES AND EIGENFUNCTIONS; INTEGRATION; MATRIX ALGEBRA; MOLECULAR DYNAMICS; MONTE CARLO METHODS;

CARTESIAN COORDINATE BASIS SET; CONFORMATIONAL FREE ENERGY; INTERNAL BOND-ANGLE-TORSION COORDINATES; LOCAL ANHARMONICITY; MODE INTEGRATION METHOD; MODE SCANNING;

FREE ENERGY;

EID: 0037473066     PISSN: 10895647     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp027149c     Document Type: Article

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