Author Topic: Output file in CIF format = MOFs + guests  (Read 266 times)

mikhail

  • Newbie
  • *
  • Posts: 1
    • View Profile
Output file in CIF format = MOFs + guests
« on: February 21, 2021, 09:53:46 AM »
Dear All,

Hope you are doing great.

This is the update of my question. Let me rephrase it:
I would like to ask you how can I get an output file in cif format, combining MOFs + guests in one file?

Kind Regards,
Mikhail
« Last Edit: February 26, 2021, 01:44:11 PM by mikhail »

David Dubbeldam

  • Full Member
  • ***
  • Posts: 176
    • View Profile
Re: Output file in CIF format = MOFs + guests
« Reply #1 on: March 06, 2021, 06:27:09 PM »
What is the start point, do you already have the two cif files? You could then just add the content of the atoms to the other (if they have the same unit cell information).
if you have for example pdb's then use a converting program like openbabel.