05 May 2012

140. MD = ECCE + NWChem: 1. Prepare

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:
Here's a multi-part description of how to set up a minimal MD simulation using ECCE/NWChem. To make things real easy we'll do an example with a fully described and parametrised system.

Part 2:

Part 3:

Part 4:

How to install and configure ecce is described elsewhere on this blog.

Start here
Start Ecce, select Organizer
 Rightclick in the organiser and create a new MD Study
 Rightclick on the new project, and create a MD Prepare
 This is what you should have now. Double click on the Prepare icon, then click on the Editor icon
 You get this menu. Click on the Builder icon in the bottom left corner.
Click on the Import from Structure Library icon (hidden behind the dropped down menu in the screenshot). Go to RNA bases, monomers and select Cytidine. Also, check the Atom table and Coordinates options in the Tools menu.
 Hit ctrl+s to save, and close the window.

Back in the organiser set the size of the box for the system
 And click on solvate. You'll see what commands are being added to your input files.
 You might not be able to launch at this point, with ecce complaining about being unable to find the pdb. For me, opening the builder and clicking on Center in the Coordinates box on the right (make it show by checking the right box in Tools menu in the Builder)

If all goes well you'll be able to launch your job, which will finish very fast.
 And here's what we have at this point.

Part 2 will do the next step -- MD Optimize

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