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