05 May 2012

141. MD = Ecce + NWChem. 2. MD Optimize

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

Part 3:

Part 4.

Rightclick on your project and select create new, Optimeze

Double-click on the icon that was created
 Click on editor
You can now configure the optimization.
 Things you may want to look at are the number of steps
 and whether you use SHAKE or not -- 100% of failed attempts so far have been related to SHAKE.
Launch. This will take longer than the Prepare step. A lot longer.

Displaying the result might also take a while -- here's a 2x2x2 box with 100 iterations:
without showing solvent

showing solvent

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