Tinker User GuideΒΆ
- Introduction to the Software
- Installation on Your Computer
- Types of Input & Output Files
- Potential Energy Programs
- Analysis & Utility Programs & Scripts
- Force Field Parameter Sets
- Special Features & Methods
- File Version Numbers
- Command Line Options
- Use on Windows Systems
- Use on MacOS Systems
- Atom Types vs. Atom Classes
- Calculations on Partial Structures
- Metal Complexes and Hypervalent Species
- Neighbor Methods for Nonbonded Terms
- Periodic Boundary Conditions
- Distance Cutoffs for Energy Functions
- Ewald Summations Methods
- Continuum Solvation Models
- Polarizable Multipole Electrostatics
- Potential Energy Smoothing
- Distance Geometry Metrization
- Use of the Keyword Control File
- Routines & Functions
- Modules & Global Variables
- Test Cases & Examples
- Benchmark Results
- Calmodulin Energy Evaluation (Serial)
- Crambin Crystal Energy Evaluation (Serial)
- Crambin Normal Mode Calculation (Serial)
- Water Box Molecular Dynamics using TIP3P (Serial)
- Water Box Molecular Dynamics using AMOEBA (Serial)
- MD on DHFR in Water using CHARMM (OpenMP Parallel)
- MD on DHFR in Water using AMOEBA (OpenMP Parallel)
- MD on COX-2 in Water using OPLS-AA (OpenMP Parallel)
- MD on COX-2 in Water using AMOEBA (OpenMP Parallel)
- Acknowledgments
- References