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The Future of Quantum Mechanical Methods in Chemoinformatics

Chemist s Guide to Density Functional Theory, 2nd edition, Wiley-VCH, Weinheim, 2001. [Pg.397]

A molecular modeling and simulation package with various implemented force field parameterizations. Free of charge for academic use. Available for different platforms. [Pg.399]

A Fortran90 library for the simulation of molecular systems using molecular mechanics (MM) and hybrid quantum mechanics/molecular mechanics (QM)/ MM) potential energy functions. http //www.ibs.fr/ext/labos/LDM/projet6/ [Pg.400]

Molecular dynamics simulation package with various force field implementations, special support for AMBER. Parallel version and Xll trajectory viewer available. http //ganter.chemie.uni-dortmund.de/MOSCITO/ [Pg.400]

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