Examples¶
Geometry optimization¶
- Example: Simple geometry optimization
- Example: Two-stage geometry optimization with initial Hessian
- Example: Periodic lattice optimization under pressure
- Example: Phase Transition Due To External Nonuniform Stress
- Example: Boron nitride optimization under external stress
- Example: Graphene optimization under external stress
- Example: Constrained optimizations
Transition state search¶
Nudged Elastic Band (NEB)¶
Intrinsic reaction coordinate (IRC)¶
PES scan¶
PES Exploration¶
Molecular dynamics¶
- Example: Simple MD for H2
- Example: MD for a box of water
- Example: Lattice deformations in MD
- Example: PLUMED spherical constraint on Ion-Water cluster
- Example: MM/MM with constrained ion-water cluster in periodic water box
- Example: Measuring the friction coefficient using NEMD
- Example: Measuring the viscosity using NEMD