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Showing 3 open source projects for "compute"
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AnharmoniCAOS
Cagliari-Orsay model for anharmonic molecular spectra in 2nd order PT
Given dynamical coefficients and/or derivatives of the ionic potential with respect to normal (harmonic) vibrational modes, compute anharmonic energies and electric dipole-permitted transitions and intensities using nearly-degenerate perturbation theory (i.e. properly accounting for Fermi and Darling-Dennison resonances). -
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Hy3S uses advanced MPI parallelized hybrid stochastic simulation methods to quickly compute the dynamics of biochemical networks with thousands of species/reactions. Many features included (see Home Page). An easy-to-use GUI (Matlab req) is included.
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Henry is an interface for Taylor 1.4.3 package (A. Jorba & M. Zou) and was written for master thesis to compute N-body problems (in Poincare variables) and MEGNO stability factor. Work is supported by Krzysztof Gozdziewski.
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