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Tools for generating initial configurations and topology files for simulations
  1. Avogadro
  2. Packmol
  3. Moltemplate
  4. CHARMM-GUI
  5. United-Atom TraPPE
Simulation packages
  1. GROMACS
  2. LAMMPS
  3. HOOMD-blue
  4. Gaussian and GaussView
Visualization tool
  1. VMD
Free energy sampling tools
  1. PLUMED
  2. WHAM
Chemical Databases
  1. Virtual Chemistry
  2. NIST Chemistry WebBook
Writing tools
  1. Latex
  2. Overleaf for Latex

319 Burke Laboratory

Dartmouth College

Hanover, NH 03755

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