This directory contains:
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The files for all proteins considered in this work are founded in the following "link" (in extended XYZ-format), for more information see the table S2 of supplementary material of our published paper "S. Cajahuaringa, D. L. Z. Caetano, L. N. Zanotto, G. Araujo and M. S. Skaf, MassCCS: A high performance collision cross-section software for large macromolecular assemblies, J. Chem. Inf. Model. 2023, 63, 11, 3557–3566"
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job_ompc.sh slurm job script to perform calculation to specify nodes, in this case for 9 nodes, one head node and 8 workers nodes, execute using the following command
sbatch job_ompc.sh sorlist.dat input.json He- job_ompc_tasks slurm job script to perform calculation with more tasks that workers nodes, in this case for 9 nodes, one head node and 8 workers nodes, execute using the following command
sbatch job_ompc_tasks.sh sorlist.dat input.json He- The outputs directory contains the ouput files for the CCS calculation for Helium and Nitorgen buffer gases, run in a 2, 4, 8 and 16, workers nodes.
Helium: This directory contains output for CCS calculations using Helium buffer gas.
Nitrogen: This directory contains output for CCS calculations using Nitrogen buffer gas.
Helium_tasks: This directory contains output for CCS calculations using more tasks than available workers nodes for Helium buffer gas.
Nitrogen_tasks: This directory contains output for CCS calculations using more tasks than available workers nodes for Nitrogen buffer gas.