InputMD: Difference between revisions
Jump to navigation
Jump to search
New page: go back to Main Page, Computational Resources, Computational Codes, Terachem |
No edit summary |
||
| Line 1: | Line 1: | ||
go back to [[Main Page]], [[Computational Resources]], [[Computational Codes]], [[ | go back to [[Main Page]], [[Computational Resources]], [[Computational Codes]], [[TeraChem]] | ||
Input for molecular dynamics. You will also need an caffeine.xyz with the geometry in the /opt/TeraChem/1.0/tests/caffeine/ directory. | |||
---- | |||
# basis set | |||
basis 6-31++g | |||
# coordinates file | |||
coordinates /opt/TeraChem/1.0/tests/caffeine/caffeine.xyz | |||
# molecule charge | |||
# molecule charge | |||
charge 0 | |||
# SCF method (rhf/blyp/b3lyp/etc...): DFT-BLYP | |||
method blyp | |||
# add dispersion correction (DFT-D) | |||
dftd yes | |||
# type of the job (energy/gradient/md/minimize/ts): energy | |||
run minimize | |||
end | |||
Revision as of 18:30, 2 February 2011
go back to Main Page, Computational Resources, Computational Codes, TeraChem
Input for molecular dynamics. You will also need an caffeine.xyz with the geometry in the /opt/TeraChem/1.0/tests/caffeine/ directory.
- basis set
basis 6-31++g
- coordinates file
coordinates /opt/TeraChem/1.0/tests/caffeine/caffeine.xyz
- molecule charge
- molecule charge
charge 0
- SCF method (rhf/blyp/b3lyp/etc...): DFT-BLYP
method blyp
- add dispersion correction (DFT-D)
dftd yes
- type of the job (energy/gradient/md/minimize/ts): energy
run minimize end