General

Release 2017

In comparison to ADF-ReaxFF 2016, the 2017 release offers the following new functionality:

  • Nose-Hoover chains thermostat
  • Anderson barostat with a Nose-Hoover chains thermostat (isotrpic, anisotropic and full cell fluctuation)
  • e-Reax - dynamics with explicit electrons
  • Extendable FF Optimizer framework
  • Vibrational frequency analysis
  • Quasi-Newton geometry optimization
  • Improved molecule gun