Just classical molecular dynamics: set "md"
The smallest predefined set needed to get plane wave DFT: set "qmandpw"
Alternatively, I think the following will work too: set "nwpw smallqm"
Bert
Quote: Jan 31st 4:20 pmDear NWChem Developers,
There is the very useful module set "smallqm", to build just molecular DFT with related stuff (optimizations etc). What would be the module alias to build just periodic DFT and MD version? Or, what would be the combination of modules to do that, in absemce of the alias like smallqm?
Thank you very much!
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Grigory Shamov |