05 May 2012

142. MD = Ecce + NWChem. 3. Energy

Update 19 June 2013:
A much better written and complete guide to getting started with MD in ECCE+NWChem is found here: http://saccharides.blogspot.tw/2013/06/ecce-md-calculation.html

Original post:

Part 1:

Part 2:

Part 4.

Rightclick and select new, Energy
 Double-click on the new icon
 Click on editor
 Set up your calc, then launch
It should run quickly. There's little to see in terms of output except for single-point energies.

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