While attempting to modify the example files to run with different adsorbates, I am getting the error message: "[Component reader]: File '${RASPA_DIR}/n2.json' not found. I am attempting to use an nj.json file in ${RASPA_DIR}/simulations/share/raspa3/molecules/example_definitions/ with "MoleculeDefinition" : "example_definitions".
Similarly, when attempting to change the forcefield, I get the following error: "[Input reader]: No forcefield specified or found". I am following the manual in attempting to use ${RASPA_DIR}/simulations/share/raspa3/forcefield/example_molecule_forcefield/force_field.json with "ForceField" : "example_molecule_forcefield"
The same errors arise when compiling from source and using raspa-3.0.1-1.el7.x86_64.core-avx2. Only local molecule definitions and forcefields are found
While attempting to modify the example files to run with different adsorbates, I am getting the error message: "[Component reader]: File '${RASPA_DIR}/n2.json' not found. I am attempting to use an nj.json file in ${RASPA_DIR}/simulations/share/raspa3/molecules/example_definitions/ with "MoleculeDefinition" : "example_definitions".
Similarly, when attempting to change the forcefield, I get the following error: "[Input reader]: No forcefield specified or found". I am following the manual in attempting to use ${RASPA_DIR}/simulations/share/raspa3/forcefield/example_molecule_forcefield/force_field.json with "ForceField" : "example_molecule_forcefield"
The same errors arise when compiling from source and using raspa-3.0.1-1.el7.x86_64.core-avx2. Only local molecule definitions and forcefields are found