SAMSON Forum
    • Login
    • Search
    • Recent
    • Tags
    • Popular
    • SAMSON Connect
    • Get SAMSON

    Energy profile from P-NEB

    SAMSON Elements
    2
    3
    1401
    Loading More Posts
    • Oldest to Newest
    • Newest to Oldest
    • Most Votes
    Reply
    • Reply as topic
    Log in to reply
    This topic has been deleted. Only users with topic management privileges can see it.
    • V
      Vladimir 1 last edited by

      Is it possible to get a minimum energy path using the p-NEB app?

      1 Reply Last reply Reply Quote 0
      • Admin
        Admin last edited by

        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?

        1 Reply Last reply Reply Quote 0
        • V
          Vladimir 1 last edited by

          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.

          1 Reply Last reply Reply Quote 0
          • First post
            Last post