Creating NWChem input files using ECCE

Just Got Here

1:35:46 PM PDT - Fri, Oct 25th 2013
I've tried this with a couple of input filetypes in ECCE, namely, .pdb and .mvm. I open the said filetype in ECCE and try to save it as an NWChem input file (.nw), but I get an error which says that ECCE cannot open the recently saved (.pdb/.mvm) file, and then it creates an empty NWChem input file in that directory. Thanks in advance! Anita P.S. I'm very new to ECCE/NWChem... Only been playing around with it for a day now.

Gets Around

6:54:00 PM PDT - Sun, Oct 27th 2013
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]