ago 23 2021

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PRIMoRDiA (PRIMoRDiA Macromolecular Reactivity Descriptors Access) is a shared-memory parallel software written in C++ with functions for parsing the output of many traditional quantum chemical programs, store and manipulate molecular information, generate and write files with scalar fields containing electron density, molecular orbitals and many variations of reactivity descriptors.​

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Hybrid NAMD QM/MM interface extends existing NAMD features to the quantum mechanical level, presenting features that are not yet available in any QM/MM implementation. 

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MOPAC2016 program has been modified to use Nvidia's GPU accelerator. All technical details of these modifications, as well as some results, benchmarks and an application in biomolecules, can be found in our publication and in the Nvidia's home page.