Definition of reaction coordinate
Posted: Thu Dec 03, 2009 10:23 am
Could someone please let me know how the reaction coordinate is defined in the vtst code? Thanks a lot.
In the neb code the reaction coordinate is defined at every image to be energy based upwinding tangent. At the maximum image the tangent is an energy weighted average of the vectors from and to the previous and next image. JCP 113, 9978 (2000)
The dimer and other mini-mode methods define the reaction coordinate to be the direction of the most negative mode.