Improved Adaptive Resolution Molecular Dynamics Simulation

Abstract : Molecular simulations allow the study of properties and interactions of molecular systems. This article presents an improved version of the Adaptive Resolution Scheme that links two systems having atomistic (also called fine-grained) and coarse-grained resolutions using a force interpolation scheme. Interactions forces are obtained based on the Hamiltonian derivation for a given molecular system. The new algorithm was implemented in GROMACS molecular dynamics software package and tested on a butane system. The MARTINI coarse-grained force field is applied between the coarse-grained particles of the butane system. The molecular dynamics package GROMACS and the Message Passing Interface allow the simulation of such a system in a reasonable amount of time.
Type de document :
Communication dans un congrès
International Conference on Engineering,Technology and Innovation (ICE 2017), Jun 2017, Madeira, Portugal. 4p., 2017, 〈http://www.ice-conference.org/〉
Liste complète des métadonnées

Littérature citée [8 références]  Voir  Masquer  Télécharger

https://hal.laas.fr/hal-01565852
Contributeur : Doncescu Andrei <>
Soumis le : mercredi 26 juillet 2017 - 11:43:35
Dernière modification le : mercredi 28 février 2018 - 10:23:12

Fichier

PaperICETI_AdResS_doncescu.pdf
Fichiers produits par l'(les) auteur(s)

Identifiants

  • HAL Id : hal-01565852, version 1
  • ARXIV : 1707.09377

Citation

Iuliana Marin, Virgil Tudose, Anton Hadar, Nicolae Goga, Andrei Doncescu. Improved Adaptive Resolution Molecular Dynamics Simulation. International Conference on Engineering,Technology and Innovation (ICE 2017), Jun 2017, Madeira, Portugal. 4p., 2017, 〈http://www.ice-conference.org/〉. 〈hal-01565852〉

Partager

Métriques

Consultations de la notice

84

Téléchargements de fichiers

58