Introduce the basics of the molecular dynamics method to simulate the dynamics of the atoms according to time. Relevant research papers can be found at: http://www.lab-paris.com
Basics of Molecular Dynamics Simulations
Introduction to LAMMPS
In this video I give a short introduction to the LAMMPS simulation package. I will explain how LAMMPS can help you to run your molecular dynamics simulations faster and easier. I will also run a simple simulation with LAMMPS. The example LAMMPS input file can be found here:
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LigandScout mapas de interacción.
Farmacoforos, y residuos con mayor participación . obtencion del mapa de interaccion
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MDAnalysis
MDAnalysis documentation¶ Release: 0.19.2 Date: Nov 08, 2018 MDAnalysis (www.mdanalysis.org) is an object-oriented python toolkit to analyze molecular dynamics trajectories generated by CHARMM, Gromacs, Amber, NAMD, LAMMPS, DL_POLY and other packages; it also reads other formats (e.g., PDB files and XYZ format trajectories; see Table of supported coordinate formats and Table of Supported Topology Formats for the full lists). It can write most of these formats, too, together with atom selections […]