• Gromacs

  • Referenced in 70 articles [sw04128]
  • versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems...
  • APBS

  • Referenced in 64 articles [sw05766]
  • protein-protein binding kinetics, implicit solvent molecular dynamics of biomolecules, solvation and binding energy calculations...
  • NAMD

  • Referenced in 54 articles [sw03198]
  • NAMD is a parallel molecular dynamics code designed for high-performance simulation of large biomolecular ... using gigabit ethernet. NAMD uses the popular molecular graphics program VMD for simulation setup...
  • VMD

  • Referenced in 51 articles [sw18651]
  • analyze the trajectory of a molecular dynamics (MD) simulation. In particular...
  • LAMMPS

  • Referenced in 28 articles [sw05952]
  • Massively Parallel Simulator) is a classical molecular dynamics code. LAMMPS can model an ensemble...
  • NAMD2

  • Referenced in 17 articles [sw09642]
  • NAMD2: Greater scalability for parallel molecular dynamics. Molecular dynamics programs simulate the behavior of biomolecular...
  • DL_POLY

  • Referenced in 24 articles [sw09140]
  • POLY is a general-purpose molecular dynamics simulation package, which was developed by Daresbury Laboratory ... 1990s for the molecular simulation community in the United Kingdom. The package...
  • NWChem

  • Referenced in 24 articles [sw06127]
  • density. NWChem also performs classical molecular dynamics and free energy simulations. These approaches ... combined to perform mixed quantum-mechanics and molecular-mechanics simulations. Developed at Pacific Northwest National...
  • ABINIT

  • Referenced in 24 articles [sw06111]
  • forces and stresses, or to perform molecular dynamics simulations using these forces, or to generate...
  • 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...
  • GSHMC

  • Referenced in 11 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 high-order along molecular dynamics trajectories. The modified energy is based on backward...
  • UNICORE

  • Referenced in 17 articles [sw02295]
  • existing applications into UNICORE. Car-Parrinello Molecular Dynamics (CPMD) application is used as an example...
  • SIESTA

  • Referenced in 16 articles [sw05949]
  • electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids. SIESTA...
  • GULP

  • Referenced in 14 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...
  • 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 10 articles [sw12892]
  • mechanics and dynamics. Several series of molecular dynamics simulations were carried out to examine...
  • CPMD

  • Referenced in 12 articles [sw06113]
  • Theory, developed especially for ab-inito molecular dynamics. It was developed at IBM Zurich Research...
  • ProtoMol

  • Referenced in 7 articles [sw10728]
  • framework for prototyping novel algorithms for molecular dynamics. ProtoMol is a high-performance 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...
  • DYANA

  • Referenced in 9 articles [sw08628]
  • calculations. Torsion angle dynamics (TAD) performs molecular dynamics simulation using torsion angles instead of Cartesian...