We present a new software package called M-Chem that is designed from scratch in C++ and parallelised on shared-memory multi-core architectures to facilitate efficient molecular simulations. Currently, M-Chem is a fast molecular dynamics (MD) engine that supports the evaluation of energies and forces from two-body to many-body all-atom potentials, reactive force fields, coarse-grained models, combined quantum mechanics molecular mechanics (QM/MM) models, and external force drivers from machine learning, augmented by algorithms that are focused on gains in computational simulation times. M-Chem also includes a range of standard simulation capabilities including thermostats, barostats, multi-timestepping, and periodic cells, as well as newer ...
State-of-the-art research in a variety of natural sciences depends heavily on methods of computation...
ChemShell is a scriptable computational chemistry environment with an emphasis on multiscale simulat...
This work presents the molecular simulation program ms2 that is designed for the calculation of ther...
We present a new software package called M-Chem that is designed from scratch in C++ and parallelise...
Molecular dynamics simulations are able to predict structural, dynamical and energetic properties of...
High-Performance Computing is impacting on all biomedical sciences, including molecular biophysics. ...
High‐Performance Computing is impacting on all biomedical sciences, including molecular biophysics. ...
The past several decades have witnessed tremendous strides in the capabilities of computational chem...
We present a flexible and efficient framework for multiscale modeling in computational chemistry (Mi...
Artículo de publicación ISILas Palmeras Molecular Dynamics (LPMD) is a highly modular and extensible...
Molecular dynamics (MD) simulation serves as a computational microscope into the behavior of the bio...
Molecular Dynamics Simulation is an extremely powerful technique which involves solving the many-bod...
The CPMD code is a highly efficient massively parallel first-principles (quantum) molecular dynamics...
We present MIST, the Molecular Integration Simulation Toolkit, a lightweight and efficient software ...
Molecular dynamics (MD) simulations play an important role in materials design. However, the effecti...
State-of-the-art research in a variety of natural sciences depends heavily on methods of computation...
ChemShell is a scriptable computational chemistry environment with an emphasis on multiscale simulat...
This work presents the molecular simulation program ms2 that is designed for the calculation of ther...
We present a new software package called M-Chem that is designed from scratch in C++ and parallelise...
Molecular dynamics simulations are able to predict structural, dynamical and energetic properties of...
High-Performance Computing is impacting on all biomedical sciences, including molecular biophysics. ...
High‐Performance Computing is impacting on all biomedical sciences, including molecular biophysics. ...
The past several decades have witnessed tremendous strides in the capabilities of computational chem...
We present a flexible and efficient framework for multiscale modeling in computational chemistry (Mi...
Artículo de publicación ISILas Palmeras Molecular Dynamics (LPMD) is a highly modular and extensible...
Molecular dynamics (MD) simulation serves as a computational microscope into the behavior of the bio...
Molecular Dynamics Simulation is an extremely powerful technique which involves solving the many-bod...
The CPMD code is a highly efficient massively parallel first-principles (quantum) molecular dynamics...
We present MIST, the Molecular Integration Simulation Toolkit, a lightweight and efficient software ...
Molecular dynamics (MD) simulations play an important role in materials design. However, the effecti...
State-of-the-art research in a variety of natural sciences depends heavily on methods of computation...
ChemShell is a scriptable computational chemistry environment with an emphasis on multiscale simulat...
This work presents the molecular simulation program ms2 that is designed for the calculation of ther...