Difference between revisions of "User:Delphi/Worktodo"
From Neocron Wiki
m |
m |
||
| Line 21: | Line 21: | ||
: Create NEB input file with final positions for the GS of the initial/final | : Create NEB input file with final positions for the GS of the initial/final | ||
:: Run NEB simulation on capa | :: Run NEB simulation on capa | ||
| + | |||
| + | |||
| + | [[Category:User:Delphi]] | ||
Revision as of 14:31, 17 June 2008
NB. This is a personal page - please do not edit
University Work to do:
Trimer
- Continue the analysis and increment the trimer temp to ~150K
- Nose @ 50K - inc. microcanonical run for 5ps
- Nose @ 100K - inc. microcanonical run for 5ps
- Nose @ 150K - inc. microcanonical run for 5ps
- Then run microcanonical sim for 15ps with last 10ps with &DIPOLE card switched on for the molecule polarisation
- Calculate dipole moment classically for the Trimer (uud)
- Then run microcanonical sim for 15ps with last 10ps with &DIPOLE card switched on for the molecule polarisation
Dimer
- Do NEB calculations for the dimer dissociation
- Run on capablanca the initial configuration
- Including electronic and ionic GS configurations
- Run on capablanca the final configuration
- Including electronic and ionic GS configurations
- Create NEB input file with final positions for the GS of the initial/final
- Run NEB simulation on capa
