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RASPA => Input files and parameters => Topic started by: h1h2x3 on February 17, 2022, 07:32:50 AM

Title: amorphous polymer can be used as adsorbent
Post by: h1h2x3 on February 17, 2022, 07:32:50 AM
I notice that the framwork as adsorbent are created from cif file because they are all crystal. If I want to use noncrystalline polymer as a framework, how can I creat such input file for polymer in raspa?
Title: Re: amorphous polymer can be used as adsorbent
Post by: David Dubbeldam on March 14, 2022, 06:58:12 PM
The positions of the atoms of the framework are 'input'. There might be tools available (builders) that create these initial structures for you.