Unverified Commit d9d072df authored by Steve Plimpton's avatar Steve Plimpton Committed by GitHub
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Merge pull request #809 from Jc11235/fix_neb_old_tangent_implementation

added old tangent to fix_neb for AGNI potential
parents a3cd6000 a6728741
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+5 −1
Original line number Diff line number Diff line
@@ -425,10 +425,14 @@ void FixNEB::min_post_force(int vflag)
            tangent[i][0] = vmax*delxn + vmin*delxp;
            tangent[i][1] = vmax*delyn + vmin*delyp;
            tangent[i][2] = vmax*delzn + vmin*delzp;
          } else {
          } else if (vnext < vprev) {
            tangent[i][0] = vmin*delxn + vmax*delxp;
            tangent[i][1] = vmin*delyn + vmax*delyp;
            tangent[i][2] = vmin*delzn + vmax*delzp;
          } else { // vnext == vprev, e.g. for potentials that do not compute an energy
            tangent[i][0] = delxn + delxp;
            tangent[i][1] = delyn + delyp;
            tangent[i][2] = delzn + delzp;
          }
        }