NEB Using Internal Coordinates?


Clicked A Few Times
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.

Just Got Here
Quote:Rpmuller Oct 8th 6:26 pm
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.


I am also going to ask this question. Do you have any new updates?

Many thanks!

Just Got Here
Quote:Rpmuller Oct 8th 6:26 pm
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.


I am also going to ask this question. Do you have any new updates?

Many thanks!

Just Got Here
Quote:Rpmuller Oct 8th 6:26 pm
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.


I am also going to ask this question. Do you have any new updates?

Many thanks!


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