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• Software Modules Lmod
  to calculate electronic structure of molecules is found in the category chem (together with other ...rent from what can be seen on another HPC systems with "full" hierarchical structure. The typical systems with full hierarchy put compiler modules (i.e., intel,
  24 KB (3,388 words) - 10:07, 23 April 2024
• Development/Pahole
  ...-- the article [http://www.catb.org/esr/structure-packing/ The lost Art of Structure Packingg by Eric S. Raymond] provides an in-detail answer, why. data structure for every single task, use <kbd>pahole -E task_struct</kbd>
  7 KB (731 words) - 00:51, 9 December 2022
• BwUniCluster2.0/Maintenance/2021-10
  ...e modules below toolkit/oneAPI have been integrated into the normal module structure.
  4 KB (610 words) - 12:49, 7 October 2022
• JUSTUS2/Software/SIESTA
  ...th a method and its computer program implementation, to perform electronic structure calculations and ab initio molecular dynamics simulations of molecules and
  4 KB (502 words) - 20:15, 23 November 2022
• JUSTUS2/Software/Schrodinger
  ...are and it is supposed to be used for material science, to investigate the structure, the reactivity and properties of chemical systems. Maestro is part of the
  3 KB (369 words) - 11:44, 6 December 2022
• BwUniCluster2.0/Software/Matlab
  ...r matrices) are dynamic in size, i.e. MATLAB will automatically resize the structure on demand. Although this seems to be convenient, MATLAB continually needs t
  8 KB (1,268 words) - 11:58, 31 January 2023
• Development
  ...ctures for cache-line alignment and (un)necessary holes that increase data structure size
  2 KB (271 words) - 00:16, 15 March 2023
• NEMO/Software/Matlab
  ...r matrices) are dynamic in size, i.e. MATLAB will automatically resize the structure on demand. Although this seems to be convenient, MATLAB continually needs t
  8 KB (1,273 words) - 17:42, 30 October 2023
• Helix/Software/Matlab
  ...r matrices) are dynamic in size, i.e. MATLAB will automatically resize the structure on demand. Although this seems to be convenient, MATLAB continually needs t
  8 KB (1,216 words) - 16:26, 14 November 2023
• JUSTUS2/Software/Orca
  ...ly parallelized quantum chemistry package designed for advanced electronic structure methods. It encompasses density functional theory, many-body perturbation t
  3 KB (492 words) - 15:51, 29 February 2024
• JUSTUS2/Software/Quantum ESPRESSO
  ...SSO''' is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on densit
  3 KB (423 words) - 17:19, 29 February 2024
• JUSTUS2/Software/Gaussian
  ...urpose ''quantum chemistry'' software package for ''ab initio'' electronic structure calculations. It provides:
  9 KB (1,385 words) - 10:00, 23 April 2024
• JUSTUS2/Software/NAMD
  ...HARMM or X-PLOR format, an X-PLOR format PSF file describing the molecular structure, and the initial coordinates of the molecular system in the form of a PDB f
  6 KB (826 words) - 10:01, 23 April 2024
• JUSTUS2/Software/Turbomole
  ...urpose ''quantum chemistry'' software package for ''ab initio'' electronic structure calculations and provides:
  9 KB (1,247 words) - 11:31, 23 April 2024
• JUSTUS2/Software/VASP
  program for e.g. electronic structure calculations and quantum-mechanical molecular dynamics.
  4 KB (565 words) - 11:58, 23 April 2024