
Gromacs
 Referenced in 95 articles
[sw04128]
 versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems...

APBS
 Referenced in 76 articles
[sw05766]
 proteinprotein binding kinetics, implicit solvent molecular dynamics of biomolecules, solvation and binding energy calculations...

VMD
 Referenced in 71 articles
[sw18651]
 analyze the trajectory of a molecular dynamics (MD) simulation. In particular...

NAMD
 Referenced in 69 articles
[sw03198]
 NAMD is a parallel molecular dynamics code designed for highperformance simulation of large biomolecular ... using gigabit ethernet. NAMD uses the popular molecular graphics program VMD for simulation setup...

LAMMPS
 Referenced in 35 articles
[sw05952]
 Massively Parallel Simulator) is a classical molecular dynamics code. LAMMPS can model an ensemble...

ABINIT
 Referenced in 35 articles
[sw06111]
 forces and stresses, or to perform molecular dynamics simulations using these forces, or to generate...

NAMD2
 Referenced in 20 articles
[sw09642]
 NAMD2: Greater scalability for parallel molecular dynamics. Molecular dynamics programs simulate the behavior of biomolecular...

NWChem
 Referenced in 29 articles
[sw06127]
 density. NWChem also performs classical molecular dynamics and free energy simulations. These approaches ... combined to perform mixed quantummechanics and molecularmechanics simulations. Developed at Pacific Northwest National...

DL_POLY
 Referenced in 26 articles
[sw09140]
 POLY is a generalpurpose molecular dynamics simulation package, which was developed by Daresbury Laboratory ... 1990s for the molecular simulation community in the United Kingdom. The package...

GSHMC
 Referenced in 13 articles
[sw02631]
 method is based on classical molecular dynamics simulations combined with a Metropolis acceptance criterion ... process similar to stochastic Langevin and Brownian dynamics simulations. It is, however, ultimate ... that the rejection rate in the molecular dynamics part is kept at a minimum. Otherwise ... preserved to highorder along molecular dynamics trajectories. The modified energy is based on backward...

SIESTA
 Referenced in 21 articles
[sw05949]
 electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids. SIESTA...

STAPL
 Referenced in 13 articles
[sw00910]
 structures such as particle transport calculations, molecular dynamics, geometric modeling, and graph algorithms. STAPL provides ... results obtained using STAPL for a molecular dynamics code and a particle transport code...

Packmol
 Referenced in 11 articles
[sw13408]
 package for building initial configurations for molecular dynamics simulations. Adequate initial configurations for molecular dynamics ... keep safe pairwise distances. Obtaining such a molecular arrangement can be considered a packing problem ... time for stateoftheart molecular dynamics systems varies from a few seconds...

GULP
 Referenced in 16 articles
[sw01459]
 dynamics, where possible, rather than on molecular dynamics. A variety of force fields ... spanning the shell model for ionic materials, molecular mechanics for organic systems, the embedded atom...

UNICORE
 Referenced in 17 articles
[sw02295]
 existing applications into UNICORE. CarParrinello Molecular Dynamics (CPMD) application is used as an example...

PARSEC
 Referenced in 17 articles
[sw22333]
 confined. Structural relaxation. Simulated annealing. Langevin molecular dynamics. Polarizability calculations (confinedsystem boundary conditions only...

PLUMP
 Referenced in 14 articles
[sw00718]
 dynamic aspects, namely a tight binding molecular dynamics code and a finite element package. Finally...

WIGGLE
 Referenced in 10 articles
[sw02594]
 WIGGLE: a new constrained molecular dynamics algorithm in Cartesian coordinate. The theory of conventional constrained ... molecular dynamics (MD) simulations is reexamined based on a projection operator approach. A new algorithm...

SETTLE
 Referenced in 11 articles
[sw12892]
 mechanics and dynamics. Several series of molecular dynamics simulations were carried out to examine...

ProtoMol
 Referenced in 8 articles
[sw10728]
 framework for prototyping novel algorithms for molecular dynamics. ProtoMol is a highperformance framework ... rapid prototyping of novel algorithms for molecular dynamics and related applications. Its flexibility is achieved ... domain analysis of numerical integrators for molecular dynamics (MD) and of fast solvers...