User:Delphi/Worktodo

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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