| 6:26:43 PM PDT - Fri, Oct 8th 2010 |
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Is it possible to run a NWChem NEB optimization using internal coordinates to generate the initial beads? I'm doing a scan around a torsional degree of freedom, and interpolating the cartesians are particularly bad, since they send one atom through another.
Alternatively, if there were some way of manually generating all of the beads and then inputting them, this would work as well.
Thanks for any help you can offer.
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