Molecular Force Field Calculations on Large Computers

T. Sundius
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T. Sundius: University of Helsinki, Dept. of Physics, Siltavuorenpenger 20, SF-00170 Helsinki, Finland

International Journal of Modern Physics C (IJMPC), 1991, vol. 02, issue 01, 505-509

Abstract: A program for molecular force field calculations (MOLVIB) has been implemented on a CRAY X-MP computer, in order to test its performance for large molecules. Convergence tests were also performed with large sets of molecules to study how variations in the initial force constants affect the final force field.

Date: 1991
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DOI: 10.1142/S0129183191000780

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