Author Topic: Understanding the Framework option  (Read 15 times)

shivanand

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Understanding the Framework option
« on: June 07, 2019, 12:27:19 PM »
Dear members,

I'm new to RASPA. I want to simulate ice-Ih configuration to compute enthalpy at a given T and P. Can I use Framework option to give the input configuration? I tried it, but the output showed that framework atoms-512 (which i gave) and adsorbate atoms (zero) and crashed after that.

Is the framework option is only for adsorption studies? Is there anyway I can give the .xyz coordinates of ice as an input configuration?

Thanks and regards,
Shivanand