Energy profile from P-NEB
Is it possible to get a minimum energy path using the p-NEB app?
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Hello, the p-NEB app is used to refine a path that is obtained through other means, e.g. the Ligand Path Finder : https://www.samson-connect.net/element/280cac50-31cd-e0ad-76c3-d254cd736967.html or other SAMSON extensions. Do you need the energy itself? The trajectory?
Yes, it would be useful to have the energy profile along the path. Not only the height of the barrier, but also its width, shape, etc.