Documentation

The principle sources of documentation for pDynamo are:

• The second edition of the book M. J. Field, A Practical Introduction to the Simulation of Molecular Systems published by Cambridge University Press in 2007 [Amazon UK, Amazon US, CUP].
• The paper M. J. Field, The pDynamo Library for Molecular Simulations using Hybrid Quantum Mechanical and Molecular Mechanical Potentials, J. Chem. Theo. Comp. 4, 1151–1161 (2008) [Link]. This paper provides a general introduction to pDynamo and its QC models and hybrid potentials.

Documentation for fDynamo may be found in:

• The first edition of the book M. J. Field, A Practical Introduction to the Simulation of Molecular Systems published by Cambridge University Press in 1999 [Amazon UK].
• The paper M. J. Field, M. Albe, C. Bret, F. Proust-De Martin and A. Thomas, The Dynamo Library for Molecular Simulations using Hybrid Quantum Mechanical and Molecular Mechanical Potentials, J. Comp. Chem. 21, 1088–1100 (2000) [Link]. This paper described the semi-empirical QC and hybrid potential capabilities of fDynamo but much of what was said is also applicable to pDynamo.

Readers who use either pDynamo or fDynamo in their work are requested to cite the appropriate references.