Exploring the PES: TasksΒΆ
- Single point calculations
- Geometry optimization
- Transition state search
- PES scan
- Intrinsic Reaction Coordinate (IRC) Scan
- Molecular dynamics
- General
- (Re-)Starting a simulation
- Thermostats and barostats
- Trajectory sampling and output
- Molecule Gun: adding molecules during simulation
- Removing molecules during simulation
- The PLUMED library support in AMS
- Collective Variable-driven HyperDynamics (CVHD)
- Non-equilibrium MD (NEMD): heat exchange
- Vibrational analysis
- Grand Canonical Monte Carlo (GCMC)