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iRASPA => General => Topic started by: had-sham on May 11, 2025, 12:48:17 PM

Title: Generating Adsorbate Density Profiles from GCMC Restart Files in RASPA
Post by: had-sham on May 11, 2025, 12:48:17 PM
Hi all,

I understand that grids are used to speed up GCMC simulations and for visualization purposes. I have already run some GCMC simulations without energy grids, and I have the snapshots.
Is it possible to use the Restart file (final configuration) to perform a new GCMC run with grids enabled, in order to obtain adsorbate density plots?
Alternatively, is there a way to generate density plots from the final configuration of a GCMC run that was performed without grids?

Best regards,