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Published May 6, 2024 | Version v3.9.3
Software Open

brucefan1983/GPUMD: GPUMD-v3.9.3

Authors/Creators

  • 1. Varian Medical Systems Finland Oy
  • 2. Stanford University
  • 3. Chalmers University of Technology
  • 4. Aalto University
  • 5. The Chinese University of Hong Kong
  • 6. USTB
  • 7. Hunan university

Description

  • Introduced the ensemble ti_rs keyword to enable nonequilibrium free-energy calculations along an isobaric path.
  • Introduced the ensemble ti_as keyword to enable nonequilibrium free-energy calculations along an isothermal path.
  • Improved automation for computing absolute Gibbs free energy with ensemble ti_spring, eliminating the need for post-processing.
  • Improved automation for calculating spring constants with ensemble ti_spring.
  • Fixed a memory bug introduced in GPUMD-v3.9.2 for compute_shc.
  • Improved the all-group option for compute_shc.

Files

brucefan1983/GPUMD-v3.9.3.zip

Files (35.7 MB)

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md5:e9c7f3de78f5d60b25098ed659f0bb53
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Additional details

Related works

Is supplement to
Software: https://github.com/brucefan1983/GPUMD/tree/v3.9.3 (URL)