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Difference between revisions of "User:Delphi/Worktodo"
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m (New page: ''NB. This is a personal page - please do not edit'' <br/> '''University Work to do:''' * Continue the analysis and increment the trimer temp to ~150K : Nose @ 50K - inc. microcanonical r...) |
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<br/> | <br/> | ||
'''University Work to do:''' | '''University Work to do:''' | ||
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| + | == Trimer == | ||
* Continue the analysis and increment the trimer temp to ~150K | * Continue the analysis and increment the trimer temp to ~150K | ||
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:: Then run microcanonical sim for 15ps with last 10ps with &DIPOLE card switched on for the molecule polarisation | :: 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) | ::: Calculate dipole moment classically for the Trimer (uud) | ||
| − | + | ||
| − | + | == Dimer == | |
| − | + | ||
* Do NEB calculations for the dimer dissociation | * Do NEB calculations for the dimer dissociation | ||
: Run on capablanca the initial configuration | : Run on capablanca the initial configuration | ||
| Line 18: | Line 20: | ||
:: Including electronic and ionic GS configurations | :: Including electronic and ionic GS configurations | ||
: 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 | ||
Revision as of 14:30, 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
