| 2:59:28 PM PDT - Sun, Jun 2nd 2013 |
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I'm writing a module for NWChem that breaks a system into fragments and does different things with each fragment. I was thinking of having the user break the molecule up and store different geometries in the input file but NWChem automatically shifts the coordinates for each geometry to the center of mass (I think) for that geometry so I lose the information about the relative positions of the different feometries. Is there some way I can turn off the autocentering and just use the coordinates as they're input?
If not, an alternative would be to use a set directive to specify which atoms are associated with which fragment and then I could break up the overall geometry into fragments using rtdb_put, but I don't know how to set the active geometry from inside the program before running a task.
Any help would be appreciated.
Will
EDIT: Nevermind rtdb_cput to set the geometry name will probably do the trick.
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