- Download zip file.
- Unzip the file. (You can use command 'unzip MSA.zip' )
- Read the readme.txt inside zip file.
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.
MSA codes: Zhen Xie
Gradient extension: Chen Qu
Python script: Qingfeng Kee Wang
For more details and video turorial: https://scholarblogs.emory.edu/bowman/msa/
- 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.
- Compatibility improved so it works for both Python 2 and Python 3. -- Kee
- Added feature so that people can enter their own desired a0 value. Use
sedto change a0 ingradient.f90directly. -- by Chen Qu
- a0 value in derivative.pl was fixed from 2d0 to 2d5. -- Thanks Bryan (University of Colorado Boulder) for pointing that out.
- 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
- Added feature so that people can enter their own weights. -- by Chen Qu
- First usable MSA package was distributed. -- by Kee