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...

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:
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 4.
http://verahill.blogspot.com.au/2012/05/md-ecce-nwchem-4dynamics.html

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.

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


Part 4.
http://verahill.blogspot.com.au/2012/05/md-ecce-nwchem-4dynamics.html

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