Hi all,
We are working on BOMD simulation starting from our computed transition states. We specified the stopping criteria, the temperature, etc. However, we were not sure about how to set the value for the initial kinetic energy along the transition state vector. In Gaussian website, they adopted 5.145 kcal/mol as initial kinetic energy without explaining how to get this value. I think this value should be reaction-dependent or transition-state-dependent, but I don't know how to get it. Could anyone help me figure out how to set this value? Very Appreciated!
Cheng
Im not sure if is the same, but in ADMP trayectories in G09, the nuclear kinetic energy is adjusted as
KE=(N-1)(3/2)kT, where N is the number of atoms, k is the boltzman constant and T the temperature. The units must be in Hartress.
Where can I find your source for calculating nuclear kinetic energy for G09? I am just getting into ADMP calculations and I was curious on how this value was calculated. Thank you so much!
- Badges
- Science topic