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:
http://verahill.blogspot.com.au/2012/05/md-ecce-nwchem-1-prepare.html

Part 2:
http://verahill.blogspot.com.au/2012/05/md-ecce-nwchem-2-md-optimize.html

Part 3:
http://verahill.blogspot.com.au/2012/05/md-ecce-nwchem-3-energy.html


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...