Tinker
A package for molecular mechanics and dynamics, known for its support of advanced polarizable force fields (AMOEBA). It provides tools for geometry optimization, molecular dynamics, and free energy calculations.
Features
- Force fields: AMOEBA, OPLS, MM3, CHARMM
- Polarization: induced dipole, Drude
- Methods: minimize, dynamics, analyze
- Free energy: BAR, thermodynamic integration
Citation
Rackers, J.A. et al. Tinker 8: Software Tools for Molecular Design. J. Chem. Theory Comput. 14, 5273-5289 (2018). DOI:10.1021/acs.jctc.8b00529