| 5:44:45 PM PDT - Thu, Oct 17th 2013 |
|
Hi,
I'm just wondering whether we can now apply the string method as documented in http://nwchemgit.github.io/index.php/Release62:Nudged_Elastic_Band_(NEB)_and_Zero_Temperatur... with QMMM. I would say no myself but I would like to ask just in case there might be a way. What I want to know is how to define initial geometries from restart files mainly used in QMM calcualtion. Can I declare QM region's cooridnates explicitly as in the documentation?
Best,
Tee
|
|
|