Dinamica molecular

QuickFF

QuickFF is a Python package developed at the Center for Molecular Modeling (CMM) to quickly derive accurate force fields from ab initio calculations. This website contains all information on how to install and use QuickFF. A detailed description of the methodology used by QuickFF to derive the force fields can be found in the corresponding papers. QuickFF literature […]

Dinamica molecular

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 […]

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Molecular Dynamics on GPU

GPUs are getting faster and faster every day can we use them to speed up our molecular dynamics simulations let’s find out [Music] hello and welcome to this video on molecular dynamics on GPU Maha dynamic simulations are computationally expensive at least for most systems that we are interested in this makes it very challenging […]

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Introduction to Molecular Dynamics Simulations

This online webinar shared an introduction to Molecular Dynamics (MD) simulations as well as explored some of the basic features and capabilities of LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator), a classical MD code. MD simulation programs are often used in the study of materials and can help researchers gain insight about properties on an atomic […]

Dinamica molecular

Klaus Schulten molecular Dynamics citations

Check for tesis. Professor of Physics, University of Illinois at Urbana-Champaign https://scholar.google.cl/citations?user=k7vghtEAAAAJ&hl=es&oi=sra VMD: visual molecular dynamicsW Humphrey, A Dalke, K SchultenJournal of molecular graphics 14 (1), 33-38 28057 1996 Scalable molecular dynamics with NAMDJC Phillips, R Braun, W Wang, J Gumbart, E Tajkhorshid, E Villa, C Chipot, …Journal of computational chemistry 26 (16), 1781-1802 11710 […]