hi,
I am using neb and I want to know how or is it possible to dump image of the molecule/s with regards to recording images of the molecule from the initial site to the final site? I am confused on the documentations on neb or on dump image.
Miq
There are python scripts for this in the tools directory I think, check the README in the neb example in the examples dir.
Also, the neb doc page explains how to use the dump command to
get snapshots from different replicas, e.g. by encoding the replica number
into the filename. That should also work with dump image, which conceptually
is just a variant of the dump command.
Steve