QM/MM documentation in user guide 58/4758/4
authorDavid Hardy <dhardy@ks.uiuc.edu>
Wed, 31 Oct 2018 12:59:34 +0000 (07:59 -0500)
committerDavid Hardy <dhardy@ks.uiuc.edu>
Thu, 8 Nov 2018 20:43:12 +0000 (14:43 -0600)
commitb220dbc7a3108667c66df361ccc11328cda0ede7
treef22550153a9bd0ac32b33b2817057921a0aede48
parent4fe050db80ff053893dc4ff27dd3b2229e1896f7
QM/MM documentation in user guide

Documentation has been created from the research web page and paper.
Included introductory material with figures from website, pointer
to Python scripts, keyword definitions, and references.  Tested
building both the PDF and HTML.

Also have included Python and other relevant scripts into a new
lib/qmmm/ directory.

Change-Id: I0e9376500425af20b6d7d6bb6529b3728cd9897f
16 files changed:
lib/qmmm/cleanFolder.sh [new file with mode: 0755]
lib/qmmm/orcaviewer.tcl [new file with mode: 0644]
lib/qmmm/runORCA.py [new file with mode: 0755]
lib/qmmm/run_gaussian.py [new file with mode: 0755]
lib/qmmm/run_qchem.py [new file with mode: 0755]
lib/qmmm/run_terachem.py [new file with mode: 0755]
lib/qmmm/saveDipole.sh [new file with mode: 0755]
ug/Makefile
ug/figures/ChargeGroupDiagram.png [new file with mode: 0644]
ug/figures/MultipleQMDiagram.png [new file with mode: 0644]
ug/figures/OptionsDiagram.png [new file with mode: 0644]
ug/figures/QMMMBond_2bonds-01.png [new file with mode: 0644]
ug/figures/hybrid_qmmm_diagram.png [new file with mode: 0644]
ug/ug.bib
ug/ug.tex
ug/ug_qmmm.tex [new file with mode: 0644]