Hi there,
I'm wondering what's the correct setup to restart a NEB calculation. I know for regular QM/MM you can simply leave the same input together with the newly generated rst file and simply resubmit it. But it seems for QM/MM NEB doing this is not working, since I kept getting the same information if 'grep gnorm':
neb: new gnorm= 0.23262467594687847
neb: old gnorm0= 0.33496451437862013
neb: new gnorm= 0.18430148702206892
neb: old gnorm0= 0.23262467594687847
Can anyone tell me how to restart a QM/MM NEB calculation? Or is getting the same gnorm info again and again a normal thing?
Thank you!
Best,
Yue
|