GET GLAT,
a program package for efficient thermodynamical simulation and analysis of molecules on heterogenous high performance computer platforms using Global Local Adaptive Thermodynamics. GLAT performs Hybrid Monte Carlo simulations for molecules parameterized by the MMFF force field. Uncoupling of Markov Chains on different simulation levels allows coarse to fine tuning of different parallization strategies (MPI, OpenMP, Cuda). Download
GET LIGAND AND TARGET MOLECULES,
as a thermodynamically enriched decomposition of conformational space
into metastable areas called Eigenconformations, which are weighted
by local thermodynamical properties.
Eigenconformations serve as input for comparison, docking and QSAR
of molecules using the GLAT program package.
as a thermodynamically enriched decomposition of conformational space
into metastable areas called Eigenconformations, which are weighted
by local thermodynamical properties.
Eigenconformations serve as input for comparison, docking and QSAR
of molecules using the GLAT program package.
