Tags: GROMACS

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GROMACS

GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles and is a community-driven project.

It is primarily designed for biochemical molecules like proteins, lipids and nucleic acids that have a lot of complicated bonded interactions, but since GROMACS is extremely fast at calculating the nonbonded interactions (that usually dominate simulations) many groups are also using it for research on non-biological systems, e.g. polymers and fluid dynamics.

GROMACS Website

All Categories (1-9 of 9)

  1. THERMAL CNT

    23 May 2017 | | Contributor(s):: Luca Bergamasco, Matteo Fasano, Eliodoro Chiavazzo, Pietro Asinari, Annalisa Cardellini, Matteo Morciano

    Compute thermal conductivity of single-walled carbon nano-tubes via NEMD method

  2. MSE 498: Computational Materials Science and Engineering

    29 Mar 2015 | | Contributor(s):: Andrew Ferguson

          This new course will give students hands-on experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation (e.g., VASP), molecular simulation (e.g., GROMACS), phase diagram modeling (e.g.,...

  3. MSE 498 Lesson 1: CMSE

    13 Mar 2015 | | Contributor(s):: Andrew Ferguson

    This new course will give students hands-on experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation (e.g., VASP), molecular simulation (e.g., GROMACS), phase diagram modeling (e.g., Thermo-Calc), finite...

  4. Coarse Grain Lipid Simulator

    31 Jul 2008 | | Contributor(s):: Baudilio Tejerina, Elizabeth Brezinski, Martin McCullagh, George C. Schatz

    CGLS is a tool intended to aid in the modeling, construction and analysis of lipid systems.

  5. Forced Protein Unfolding

    01 Jun 2009 | | Contributor(s):: Ashlie Martini, Benjamin Rafferty, Zachary Carl Flohr

    Molecular dynamics simulation of forced protein unfolding

  6. Illinois Tools: NanoGromacs_Intro

    07 May 2008 | | Contributor(s):: Dairui Chen, Jay Mashl, Nahil Sobh, Eric Jakobsson

    Implementation of the popular molecular dynamics software suite GROMACS

  7. Tutorial for NanogromacsSenior

    out of 5 stars 

    28 Apr 2008 | | Contributor(s):: Dairui Chen

  8. Illinois Tools: NanoGromacs

    out of 5 stars 

    27 Feb 2008 | | Contributor(s):: Dairui Chen, Derrick Kearney, Jay Mashl, Nahil Sobh, Eric Jakobsson

    Implementation of the popular molecular dynamics software suite GROMACS

  9. Hydrophobicity Lab

    out of 5 stars 

    24 Jul 2006 | | Contributor(s):: Eric Darve, Artit Wangperawong, Kazutora Hayashida

    Study hydrophobicity and how Lennard Jones particles cluster in a polar solvent