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AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings
Article
Article
AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings
Jérôme Eberhardt; Diogo Santos‐Martins; Andreas F. Tillack; Stefano Forli · Journal of Chemical Information and Modeling · 2021
AutoDock Vina is arguably one of the fastest and most widely used open-source programs for molecular docking. However, compared to other programs in the AutoDock Suite, it lacks support for modeling specific features suc...
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LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales
Article
Article
LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales
Aidan P. Thompson; Hasan Metin Aktulga; Richard Berger; Dan Bolintineanu; William M. Brown; Paul Crozier; Pieter J. in ’t Veld; Axel Kohlmeyer · Computer Physics Communications · 2021
Since the classical molecular dynamics simulator LAMMPS was released as an open source code in 2004, it has become a widely-used tool for particle-based modeling of materials at length scales ranging from atomic to mesos...
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VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code
Article
Article
VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code
Vei Wang; Nan Xu; Jincheng Liu; Gang Tang; W. T. Geng · Computer Physics Communications · 2021
Subjects / keywords: Computer science; Python (programming language); Scripting language; Executable; Computational science; User interface; Interface (matter); Graphical user interface; Compiler; User Friendly; Data structure; Fortran
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UML :
Book
Book
UML :
Jiménez de Parga, Carlos · Ra-Ma · 2021 · ISBN 9788418551574
Subjects / keywords: UML (Computer science); Object-oriented programming (Computer science); Java (Computer program language); C++ (Computer program language); Python (Computer program language); Electronic books
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