| 6:54:00 PM PDT - Sun, Oct 27th 2013 |
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Anita,
You're not using it quite right.
mvm and pdb are files that describe the structure of a molecule/system, while '.nw' files are files that contain instructions for nwchem.
Try creating a couple of jobs in ECCE and make sure that you can run them. You can then look at the input that ECCE generates and see how it is supposed to look. Look at step 8 in [1] for a very simple DFT example.
A second issue is if you're trying to do MD with ECCE using nwchem -- from my limited experience you'll need to do a bit of fiddling to get everything right so that the various prepare files are where they are supposed to be.
For MD using nwchem/ECCE, see e.g.
[2]
[3]
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