NEB QM/MM calculation

From NWChem

You are viewing a single post from the thread title above
Jump to: navigation, search

Click here for full thread
Just Got Here
Threads 1
Posts 1
Hi all!

I am new in NWChem and, of course, I have some troubles in the QM/MM NEB calculations:

I have optimized the reactant and product state for a simetric reaction, and after some optimization QM/MM cycles finally the energy difference between them is small (1-3 kcal/mol). When I put this information (the .rst files) into a neb calculation, the NEB gives me different energies from my QM/MM optimizations for the systems; I have read that in the section or block "md" in NEB calculation one can load the information (*.rst) for the MM system and in the section/block "neb" one put the same *.rst but just the QM atoms will be read from this; so, if I put the react.rst in the section "md" the energy is almost the same than in the QM/MM optimization for the reactant, but it is different for the product, the system MM that is loaded in the "md" block is putted in both QM reactant and product atoms?; There's are some way to load both MM systems?


Some extra information: I have working with the same theory and basis set in both QM/MM optimizations and NEB calculations

Sincerely jasb
Edited On 9:53:49 AM PST - Wed, Feb 17th 2016 by Le jasb


Who's here now Members 0 Guests 0 Bots/Crawler 0


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC