joining coord files

[ym21d@fsu.edu]

Hello,

I am trying to use woelfling-job, but I am not sure the correct way of combining my coord files into a file called coords. Do you have any idea? If so, could you email me at ym21d@fsu.edu

Thank you,
Yael

[antti_karttunen]

Hi, here is a short practical tutorial into the use of woelfling: https://wiki.aalto.fi/display/IMM/Searching+for+transition+states.

Best wishes,
Antti

[ym21d@fsu.edu]

Thank you Antti,

That is very helpful. I Have another question. If my starting and ending structures don't have the same atom numbering, is there a way of changing the atom numbering. I have done it by moving lines in the xyz file, but that may not be practical with a molecule with 38 atoms or more.

Thank you,
yael

[antti_karttunen]

Hi,

adjusting the atom numbering is pretty much manual work. Ot maybe someone has created a Python script that would do it, but I'm not aware of any. I suggest using a graphical visualization program like TMoleX, Avogadro, Chemcraft or Gaussview to renumber the atoms.

Best,
Antti