Overview

Manual for Parmhess v1.0, 20171117.

Parmhess implements Full, Partial, and Internal Hessian Fitting schemes for force-field parameterization, which are described in the following papers. Please refer to these papers for detailed theories.

1. “Analytical Hessian Fitting Schemes for Efficient Determination of Force-Constant Parameters in Molecular Mechanics” R. Wang, M. Ozhgibesov, H. Hirao. J.Comput. Chem. 2017, DOI: 10.1002/jcc.25100
2. “Partial Hessian Fitting for Determining Force Constant Parameters in Molecular Mechanics” R. Wang, M. Ozhgibesov, H. Hirao. J.Comput. Chem. 2016, 37, 23492359. DOI: 10.1002/jcc.24457

Katachi program performs Katachi amendment as described in these papers. Tsubasa is another program designed to prepare the input files for Parmhess.

If you found them useful in your research, please support our work by citing these papers.

Contact

• Ruixing Wang: ruixingw[%]terpmail.umd.edu
• Dr.Hajime Hirao: hhirao[%]cityu.edu.hk

Or, open an issue in the github page:

• Issue Tracker: https://github.com/ruixingw/parmhess/issues
• Source Code: https://github.com/ruixingw/parmhess

License

The programs are released under the BSD-3 license.