Nov 18, 2020, 7:32 AM
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.
Energy profile from P-NEB
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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?
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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.