model (molecular dynamics extended library): a database of atomistic molecular dynamics trajectories...

5

MoDEL (Molecular Dynamics Extended Library): A Database of Atomistic Molecular Dynamics Trajectories Tim Meyer, Marco D'Abramo, Adam Hospital, Manuel Rueda, Carles Ferrer-Costa, Alberto Pérez, Oliver Carrillo, Jordi Camps, Carles Fenollosa, Dmitry Repchevsky, Josep Lluis Gelpí, Modesto Orozco Structure Volume 18, Issue 11, Pages 1399-1409 (November 2010) DOI: 10.1016/j.str.2010.07.013 Copyright © 2010 Elsevier Ltd Terms and Conditions

Upload: maria-del-rosario-garcia-pereyra

Post on 24-Jan-2016

232 views

Category:

Documents

0 download

Report

Download

Tags:

Embed Size (px):

TRANSCRIPT

Page 1: MoDEL (Molecular Dynamics Extended Library): A Database of Atomistic Molecular Dynamics Trajectories Tim Meyer, Marco D'Abramo, Adam Hospital, Manuel Rueda,

MoDEL (Molecular Dynamics Extended Library): A Database of Atomistic Molecular Dynamics Trajectories

Tim Meyer, Marco D'Abramo, Adam Hospital, Manuel Rueda, Carles Ferrer-Costa, Alberto Pérez, Oliver Carrillo, Jordi Camps, Carles Fenollosa, Dmitry Repchevsky, Josep Lluis Gelpí, Modesto Orozco

Structure Volume 18, Issue 11, Pages 1399-1409 (November 2010)

DOI: 10.1016/j.str.2010.07.013

Copyright © 2010 Elsevier Ltd Terms and Conditions

http://www.elsevier.com/termsandconditions

Page 2: MoDEL (Molecular Dynamics Extended Library): A Database of Atomistic Molecular Dynamics Trajectories Tim Meyer, Marco D'Abramo, Adam Hospital, Manuel Rueda,

Figure 1

Structure 2010 18, 1399-1409DOI: (10.1016/j.str.2010.07.013) Copyright © 2010 Elsevier Ltd Terms and Conditions

http://www.elsevier.com/termsandconditions

Page 3: MoDEL (Molecular Dynamics Extended Library): A Database of Atomistic Molecular Dynamics Trajectories Tim Meyer, Marco D'Abramo, Adam Hospital, Manuel Rueda,

Figure 2

Structure 2010 18, 1399-1409DOI: (10.1016/j.str.2010.07.013) Copyright © 2010 Elsevier Ltd Terms and Conditions

http://www.elsevier.com/termsandconditions

Page 4: MoDEL (Molecular Dynamics Extended Library): A Database of Atomistic Molecular Dynamics Trajectories Tim Meyer, Marco D'Abramo, Adam Hospital, Manuel Rueda,

Figure 3

Structure 2010 18, 1399-1409DOI: (10.1016/j.str.2010.07.013) Copyright © 2010 Elsevier Ltd Terms and Conditions

http://www.elsevier.com/termsandconditions

Page 5: MoDEL (Molecular Dynamics Extended Library): A Database of Atomistic Molecular Dynamics Trajectories Tim Meyer, Marco D'Abramo, Adam Hospital, Manuel Rueda,

Figure 4

Structure 2010 18, 1399-1409DOI: (10.1016/j.str.2010.07.013) Copyright © 2010 Elsevier Ltd Terms and Conditions

http://www.elsevier.com/termsandconditions

Molecular dynamics simulation

04 molecular dynamics

NEWTONIAN MOLECULAR DYNAMICS

Molecular Dynamics - CASTEP · 2012-09-20 · Molecular Dynamics Matt Probert Condensed Matter Dynamics Group ... such as molecular vibrations, phonons ... • Ergodic Hypothesis

History and applications of molecular dynamics - UCF …schellin/teaching/phz5156_11/lecture9.pdf · History and applications of molecular dynamics ... Molecular-Dynamics Timestep

Molecular Dynamics and Accelerated Molecular Dynamics · 2008-02-04 · Molecular Dynamics and Accelerated Molecular Dynamics Arthur F. Voter Theoretical Division Los Alamos National

Steered Molecular Dynamics - Illinois · 2006-03-15 · Steered molecular dynamics (SMD) ... putational method, steered molecular dynamics (SMD), which accepts irreversibility, ceding

Interactive Molecular Dynamics for Nanomechanical · PDF fileInteractive Molecular Dynamics for Nanomechanical and Nanochemical Experiments ... Typical Molecular Dynamics Work Flow

4. Molecular dynamics - ACMM · Understanding Molecular Simulation 76 Chapter 3. Molecular Dynamics Simulations Algorithm 4 (Initialization of a Molecular Dynamics Program) subroutine

8. Molecular Dynamics

Introduction to Molecular Dynamics with GROMACScourses.theophys.kth.se/SI2710/gromacs_molecular_modeling_tutorial.… · Introduction to Molecular Dynamics with GROMACS Molecular

Ab initio molecular dynamics with correlated molecular ... · Ab initio molecular dynamics with correlated wave functions: Generalized valence bond molecular dynamics and simulated

Molecular Nano Dynamics

Classical Molecular Dynamics

Monte Carlo simulations and molecular dynamics · Monte Carlo simulations and molecular dynamics ⁄ Daan Frenkel January 4, 2007 1 Molecular Dynamics Simulations Molecular Dynamics

Molecular Reaction Dynamics

molecular dynamics & Modelling

Molecular Mechanics, Molecular Dynamics, and Docking

Molecular Dynamics Simulation_NneomaAimsEssay

Parallel Algorithms for Short-Range Molecular Dynamics What is Molecular Dynamics

Molecular Dynamics

Diffusive Molecular Dynamics

Molecular Biophysics III – dynamics Molecular Dynamics Simulations - 01/13/05

Molecular Dynamics Basics

Parallel Molecular Dynamics

Visualizing Molecular Dynamics

Molecular Dynamics: A Mathematical Introductioncermics.enpc.fr/~stoltz/Conf/introduction_MD_CIRM.pdf · Molecular Dynamics: ... Theory and Molecular Simulation (Oxford, 2010)

Molecular Dynamics Summary

AB INITIO MOLECULAR DYNAMICS - ARCHER » · Ab Initio Molecular Dynamics • Background • Review of Classical MD • Essential Quantum Mechanics • Born-Oppenheimer Molecular Dynamics

Molecular Dynamics – Numerics

Objective Molecular Dynamics

1. Molecular Structure, Dynamics, and Molecular Materials ... · Molecular Structure, Dynamics, and Molecular Materials, including Supramolecular Science 【Coordinators】 Japanese