Forum General > Miscellaneous
joining coord files
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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
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