Thank you for your help.
Best regards
Search found 2 matches
- Thu Aug 04, 2016 7:55 pm
- Forum: VTSTTools
- Topic: several maxima & diffusion coefficient
- Replies: 2
- Views: 11159
- Tue Aug 02, 2016 12:09 pm
- Forum: VTSTTools
- Topic: several maxima & diffusion coefficient
- Replies: 2
- Views: 11159
several maxima & diffusion coefficient
Dear all,
I performed NEB calculations and obtained 2 maxima with a miminum in between (see attached). The calculations seem good and it makes sens to me by looking at the diffusion pathway.
I'd like to calculate the diffusion coefficient with the following formula D=D0*ep(-E/kT) with E being the ...
I performed NEB calculations and obtained 2 maxima with a miminum in between (see attached). The calculations seem good and it makes sens to me by looking at the diffusion pathway.
I'd like to calculate the diffusion coefficient with the following formula D=D0*ep(-E/kT) with E being the ...