RAESS (Rapid Adsorption Enthalpy Surface Sampling) is a sampling tool for rapid adsorption enthalpy and Henry constant calculations in nanoporous materials
Check if you have c++11 compiler installed (may work with other compiler but has been tested and mainly used with this compiler).
Tested for c++ (Ubuntu 9.4.0-1ubuntu1~20.04.1) 9.4.0
Compilation that follows the rules set in the Makefile:
make all
If you want to run a surface sampling simulation on the structure KAXQIL (CSD code) from CoRE MOF 2019 all-solvent removed with the uff forcefield at 298K with a 12A cutoff for the xenon.
./raess structure/KAXQIL_clean_14.cif forcefield/UFF.def 298 12 2000 Xe 0.85 1.6
You should get an output that has values close to this:
KAXQIL_clean_14,-44.4186,0.0283404,70.9159,0.0707517
The results are printed in a comma separated format: structure, adsorption enthalpy (kJ/mol), Henry coefficient (mol/kg/Pa), Accessible Surface Area (m2/cm3), Time (s)
This binary is supposed to be used in a high-throughput manner to add rows to a csv file.
This work is presented in the following article (please cite): “Rapid Adsorption Enthalpy Surface Sampling (RAESS) to Characterize Nanoporous Materials”, E. Ren and F.-X. Coudert, Chem. Sci., 2023, DOI: 10.1039/D2SC05810C
The current implementation is a bit faster than the one presented in the paper while remaining as accurate. (0.314 seconds computation time in average on the CoREMOF 2019 dataset with a LCD higher than 3.7 angstrom instead of 0.34 seconds in the paper).
This code has been developed during a PhD thesis co-financed by the CEA and Orano under the supervision of François-Xavier Coudert: https://github.com/fxcoudert
This code includes the library developed in Gemmi: https://github.com/project-gemmi/gemmi.git
The MIT License (MIT)
Copyright (c) 2022 Emmanuel Ren
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