/PES-Fitting-MSA

MSA--Bowman Group

In order to use MSA:

  1. Download zip file.
  2. Unzip the file. (You can use command 'unzip MSA.zip' )
  3. Read the readme.txt inside zip file.

About MSA

MSA is a software that does a fit of electronic energies using fitting bases that are invariant with respect to permutations of like atoms. The detailed theory is discussed in the Xie and Bowman paper (see reference at the end of file). The software also provides the potential gradient, if desired.

Credits

MSA codes: Zhen Xie

Gradient extension: Chen Qu

Python script: Qingfeng Kee Wang

More Info

For more details and video turorial: https://scholarblogs.emory.edu/bowman/msa/

Contact

kee.wang@emory.edu

Reference

  • Xie, Z., Bowman, J.M. Permutationally Invariant Polynomial Basis for Molecular Energy Surface Fitting via Monomial Symmetrization. J. Chem. Theory Comput. 2010, 6, 26-34.
  • R. Conte, C. Qu, and J. M. Bowman, Permutationally Invariant Fitting of Many-Body, Non-covalent Interactions with Application to Three-Body Methane–Water–Water, R. Conte, C. Qu, and J. M. Bowman, J. Chem. Theory Comput. 2015, 11, 1631-1638.

Version log

ver 1.5, Dec. 19, 2016

  • Compatibility improved so it works for both Python 2 and Python 3. -- Kee

ver 1.4, Dec. 19, 2016

  • Added feature so that people can enter their own desired a0 value. Use sed to change a0 in gradient.f90 directly. -- by Chen Qu

ver 1.3, Dec. 16, 2016

  • a0 value in derivative.pl was fixed from 2d0 to 2d5. -- Thanks Bryan (University of Colorado Boulder) for pointing that out.

ver 1.2, Nov. 29, 2016

  • Updated README.text info so that video link was pointed to group page. -- by Chen Qu
  • Minor correction. Corrected energies in sample file -- by Chen Qu

ver 1.1, Nov. 21, 2016

  • Added feature so that people can enter their own weights. -- by Chen Qu

ver 1.0

  • First usable MSA package was distributed. -- by Kee