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Software and codes created in "Laboratorio de Química Computacional" of "Facultad de Ciencias y Tecnología" of "Universidad de Carabobo"

...atomes also provides an advanced input preparation system for further calculations using well known molecular dynamics codes: - Classical MD : DL-POLY and LAMMPS - ab-initio MD : CPMD and CP2K - QM-MM MD : CPMD and CP2K atomes is developed by Dr. Sébastien Le Roux, research engineer for the CNRS Dr. Sébastien Le Roux works at the Institut de Physique et Chimie des Matériaux de Strasbourg.

Although many potential applications exist in chemistry and material science, software to allow the general application of de novo structure-based design methods in supramolecular chemistry was non-existent. To address this limitation we created HostDesigner, a code that builds and evaluates millions of molecules in minutes. This command line executable builds 3D molecular structures by covalently connecting user-defined input fragments with pre-computed hydrocarbon fragments from a library. ...

STT - Simulador para Trocadores Tubulares Simulador para trocadores de calor dos tipos: bitubular e casco e tubos. O software utiliza o método Kern para cálculo de trocadores de calor, possui base de dados atualizável para as propriedades dos fluidos e dimensões dos tubos, facilitando o uso e minimizando a entrada de dados. O STT trabalha no sistema de unidades internacional e no sistema inglês e possui interface para sistema operacional Windows (XP, 7, Vista)