06 May 2012

143. MD =Ecce + NWChem. 4.Dynamics

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 3:

Rightclick, new, dynamics

 Double-click on the new icon

Click on editor

 Make sure the number of step is high enough -- I had a lot of off errors when it was 30, or 300. You should also use an equilibration period -- here I didn't.
 Nothing much to see here.
 Here's the output -- without initial equilibration
and with 1000 equil steps
And that's about it. Time to start looking into doing MM/QM...

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