UT theoretical chemistry code forum

Dear Prof Henkelman,

Can you please clarify what physical interpretation is to be taken if the slope of the fitted spline at the end-points
(folder 00 and OX {where X = # of images +1}) is not zero?

For an example, I include a link to once such case we have observed.

http://i.imgur.com/YfEhN.png


I appreciate your response,
have a good day,

RB Rankin

It means that the force at that image along the path is non-zero: that the endpoint image is not minimized.

Thank you for your response Prof Henkelman.

This confirmed our possible concerns.