Pinned Repositories
auto_cgui
Automatic CHARMM-GUI browser interaction with Python
base_planets
in class demo
basic_simulation_training
A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations (oriented towards molecular dynamics (MD)), providing some training itself and linking out to other helpful information elsewhere. The intent is that this provide information on the prerequisites which will be required for understanding/following many of the other "best practices" documents being prepared.
fomms_compchem
demo at FOMMS 2018
hmayes.github.io
Heather Mayes's Github Pages Site
livecomsjournal.github.io
GitHub Pages site for the Living Journal of Computational Molecular Science
planents
Part of tutorial from Software Carpentry
planets
Part of tutorial from Software Carpentry
basic_simulation_training
A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations (oriented towards molecular dynamics (MD)), providing some training itself and linking out to other helpful information elsewhere. The intent is that this provide information on the prerequisites which will be required for understanding/following many of the other "best practices" documents being prepared.
GoodVibes
Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
hmayes's Repositories
hmayes/auto_cgui
Automatic CHARMM-GUI browser interaction with Python
hmayes/base_planets
in class demo
hmayes/basic_simulation_training
A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations (oriented towards molecular dynamics (MD)), providing some training itself and linking out to other helpful information elsewhere. The intent is that this provide information on the prerequisites which will be required for understanding/following many of the other "best practices" documents being prepared.
hmayes/fomms_compchem
demo at FOMMS 2018
hmayes/hmayes.github.io
Heather Mayes's Github Pages Site
hmayes/livecomsjournal.github.io
GitHub Pages site for the Living Journal of Computational Molecular Science
hmayes/planents
Part of tutorial from Software Carpentry
hmayes/planets
Part of tutorial from Software Carpentry