Add to ORKGInternational audienceMolecular 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 sys...
The Adaptive Resolution Scheme (AdResS) is a hybrid scheme that allows to treat a molecular system w...
Molecular dynamics simulations at the atomic scale are a powerful tool to study the structure and dy...
International audienceCombining molecular dynamics simulations with user interaction would have vari...
International audienceMolecular simulations allow the study of properties and interactions of molecu...
International audienceMolecular simulations allow the study of properties and interactions of molecu...
Abstract: We derive a Hamiltonian and present a simula-tion protocol for mixed-resolution systems th...
Adaptive resolution schemes enable molecular dynamics simulations of liquids and soft matter employi...
Multiscale techniques bridge what is often mutually excluding in computer models: accuracy and effic...
We develop here an adaptive multiresolution method for the simulation of complex heterogeneous syste...
In adaptive resolution simulations, molecular fluids are modeled employing different levels of resol...
We investigate the role of the thermodynamic (TD) force as an essential and sufficient technical ing...
This article presents the parallel implementation of a new multiscale model that is currently develo...
Full atomistic Molecular Dynamics (MD) simulations are very accurate but too costly; however, atomis...
In multiscale molecular dynamics simulations the accuracy of detailed models is combined with the ef...
Hybrid simulations, in which part of the system is represented at atomic resolution and the remainin...
The Adaptive Resolution Scheme (AdResS) is a hybrid scheme that allows to treat a molecular system w...
Molecular dynamics simulations at the atomic scale are a powerful tool to study the structure and dy...
International audienceCombining molecular dynamics simulations with user interaction would have vari...
International audienceMolecular simulations allow the study of properties and interactions of molecu...
International audienceMolecular simulations allow the study of properties and interactions of molecu...
Abstract: We derive a Hamiltonian and present a simula-tion protocol for mixed-resolution systems th...
Adaptive resolution schemes enable molecular dynamics simulations of liquids and soft matter employi...
Multiscale techniques bridge what is often mutually excluding in computer models: accuracy and effic...
We develop here an adaptive multiresolution method for the simulation of complex heterogeneous syste...
In adaptive resolution simulations, molecular fluids are modeled employing different levels of resol...
We investigate the role of the thermodynamic (TD) force as an essential and sufficient technical ing...
This article presents the parallel implementation of a new multiscale model that is currently develo...
Full atomistic Molecular Dynamics (MD) simulations are very accurate but too costly; however, atomis...
In multiscale molecular dynamics simulations the accuracy of detailed models is combined with the ef...
Hybrid simulations, in which part of the system is represented at atomic resolution and the remainin...
The Adaptive Resolution Scheme (AdResS) is a hybrid scheme that allows to treat a molecular system w...
Molecular dynamics simulations at the atomic scale are a powerful tool to study the structure and dy...
International audienceCombining molecular dynamics simulations with user interaction would have vari...