RAESS (Rapid Adsorption Enthalpy Surface Sampling) is a sampling tool for rapid
Check if you have c++11 compiler installed (may work with other compiler but has been tested and mainly used with this compiler).
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 Dreiding+uff forcefield at 298K with a 16A cutoff for the xenon.
./raess structure/KAXQIL_clean.cif forcefield/Dreiding_uff.def 298 16 2000 Xe 0.85 1.6
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 foloowing article: (on going work)
This code has been developped 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 developped in Gemmi: https://github.com/project-gemmi/gemmi.git
The MIT License (MIT)
Copyright (c) 2020 Emmanuel Ren
Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.
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