Difference between revisions of "User:Delphi/Worktodo"

From Neocron Wiki
Jump to: navigation, search
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)

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