• ReaxFF

  • Referenced in 19 articles [sw28391]
  • with atomistic potentials based on the reactive force field approach. In collaboration with ... modern desktop computer. While traditional force fields have difficulties treating certain elements, such ... transition metals, the bond-order based reactive force field can in principle deal with ... parameterization tools helps to refine force fields or build new parameter sets. ReaxFF has been...
  • GULP

  • Referenced in 20 articles [sw01459]
  • molecular dynamics. A variety of force fields can be used within GULP spanning the shell ... embedded atom model for metals and the reactive REBO potential for hydrocarbons. Analytic derivatives ... least second order for most force fields, and to third order for many...
  • QuantumATK

  • Referenced in 1 article [sw37718]
  • also offers bonded or reactive empirical force fields in many different parametrizations. Density functional theory...
  • PuReMD

  • Referenced in 3 articles [sw18042]
  • code, PuReMD, for reactive molecular dynamics simulations using the ReaxFF force field. PuReMD...
  • CGAL

  • Referenced in 370 articles [sw00118]
  • The goal of the CGAL Open Source Project...
  • Coq

  • Referenced in 1835 articles [sw00161]
  • Coq is a formal proof management system. It...
  • Gmsh

  • Referenced in 635 articles [sw00366]
  • Gmsh is a 3D finite element grid generator...
  • hypre

  • Referenced in 284 articles [sw00426]
  • hypre is a software library for the solution...
  • LAPACK

  • Referenced in 1649 articles [sw00503]
  • LAPACK is written in Fortran 90 and provides...
  • Maple

  • Referenced in 5199 articles [sw00545]
  • The result of over 30 years of cutting...
  • Mathematica

  • Referenced in 6090 articles [sw00554]
  • Almost any workflow involves computing results, and that...
  • Matlab

  • Referenced in 12640 articles [sw00558]
  • MATLAB® is a high-level language and interactive...
  • NITSOL

  • Referenced in 93 articles [sw00623]
  • We introduce a well-developed Newton iterative (truncated...
  • PARAMESH

  • Referenced in 100 articles [sw00677]
  • PARAMESH: A parallel adaptive mesh refinement community toolkit...
  • R

  • Referenced in 8836 articles [sw00771]
  • R is a language and environment for statistical...
  • AMBER

  • Referenced in 56 articles [sw01333]
  • AmberTools is a set of programs for biomolecular...
  • SNOPT

  • Referenced in 527 articles [sw02300]
  • SNOPT: An SQP algorithm for large-scale constrained...
  • DASSL

  • Referenced in 259 articles [sw03174]
  • Subroutine DDASSL uses the backward differentiation formulas of...
  • NAMD

  • Referenced in 78 articles [sw03198]
  • NAMD is a parallel molecular dynamics code designed...
  • L-BFGS

  • Referenced in 759 articles [sw03229]
  • Algorithm 778: L-BFGS-B Fortran subroutines for...