We have enhanced our parallel molecular dynamics (MD) simulation software LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator, lammps.sandia.gov) to include many new features for accelerated simulation including articulated rigid body dynamics via coupling to the Rensselaer Polytechnic Institute code POEMS (Parallelizable Open-source Efficient Multibody Software). We use new features of the LAMMPS software package to investigate rhodopsin photoisomerization, and water model surface tension and capillary waves at the vapor-liquid interface. Finally, we motivate the recipes of MD for practitioners and researchers in numerical analysis and computational mechanics
Atomistic simulations have progressively attracted attention in the study of physical-chemical prope...
The RMPCDMD software package performs hybrid Molecular Dynamics simulations, coupling Multiparticle ...
The input molecular dynamics data are written in the LAMMPS language. These input data contain infor...
This paper presents results obtained from simulating several biomolecular and bulk materials using m...
The context of this work is the development of open source software to support researchers to quickl...
International audienceAdaptively Restrained Molecular Dynamics (ARMD) is a recently introduced parti...
Artículo de publicación ISILas Palmeras Molecular Dynamics (LPMD) is a highly modular and extensible...
Full atomistic Molecular Dynamics (MD) simulations are very accurate but too costly; however, atomis...
International audienceForce computations are one of the most time consuming part in performing Molec...
Conducting molecular dynamics (MD) simulations involving chemical reactions in large-scale condensed...
We present here the details of the implementation of the parallel tempering Monte Carlo technique in...
Molecular dynamics (MD) is an appropriate method for investigation of biomolecular systems and helps...
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969...
Molecular dynamics (MD) simulation serves as a computational microscope into the behavior of the bio...
Molecular Dynamics (MD) simulation computes atomic trajectories by solving equations of motion numer...
Atomistic simulations have progressively attracted attention in the study of physical-chemical prope...
The RMPCDMD software package performs hybrid Molecular Dynamics simulations, coupling Multiparticle ...
The input molecular dynamics data are written in the LAMMPS language. These input data contain infor...
This paper presents results obtained from simulating several biomolecular and bulk materials using m...
The context of this work is the development of open source software to support researchers to quickl...
International audienceAdaptively Restrained Molecular Dynamics (ARMD) is a recently introduced parti...
Artículo de publicación ISILas Palmeras Molecular Dynamics (LPMD) is a highly modular and extensible...
Full atomistic Molecular Dynamics (MD) simulations are very accurate but too costly; however, atomis...
International audienceForce computations are one of the most time consuming part in performing Molec...
Conducting molecular dynamics (MD) simulations involving chemical reactions in large-scale condensed...
We present here the details of the implementation of the parallel tempering Monte Carlo technique in...
Molecular dynamics (MD) is an appropriate method for investigation of biomolecular systems and helps...
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969...
Molecular dynamics (MD) simulation serves as a computational microscope into the behavior of the bio...
Molecular Dynamics (MD) simulation computes atomic trajectories by solving equations of motion numer...
Atomistic simulations have progressively attracted attention in the study of physical-chemical prope...
The RMPCDMD software package performs hybrid Molecular Dynamics simulations, coupling Multiparticle ...
The input molecular dynamics data are written in the LAMMPS language. These input data contain infor...