Numerical aspects of the calculation of molecular force fields from experimental data

MaRDI QIDQ5501396zbMATH OpenFDO

Authors Gulnara M. Kuramshina, A. V. Stepanova, Igor V. Kochikov

Publication date 3 August 2015

Mathematics Subject Classification ID

Numerical solution to inverse problems in abstract spaces (65J22)

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(6)

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• Mathematical relationships between bond-bending force fields
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• Note on a new computer-oriented approach to molecular mechanics
• AB INITIO ANALYTIC FORCE CONSTANT USING SPHERICAL GAUSSIAN FUNCTION

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Uses Software

• SPECTRUM

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