PSPW QM/MM: Different types of QM atoms of the same element

From NWChem

Viewed 751 times, With a total of 0 Posts
Jump to: navigation, search

Just Got Here
Threads 1
Posts 4
Dear all:
   I want to do the QM/MM CPMD calculations. I need to define the lj parameter of QM and MM atom. But the some QM atoms of the same element are in different chemical environment, so I need to define them seperately. But I cannot find the such example. Can anyone help me?
Thank you!

Forum >> NWChem's corner >> QMMM

Who's here now Members 0 Guests 1 Bots/Crawler 0

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