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GROMACS Support #5

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fjclark opened this issue Jul 24, 2024 · 0 comments
Open
4 tasks

GROMACS Support #5

fjclark opened this issue Jul 24, 2024 · 0 comments
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enhancement New feature or request

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fjclark commented Jul 24, 2024 •
edited by Roy-Haolin-Du
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Allow the user to switch out SOMD for GROMACS for the free energy calculations. Shouldn't be too hard as BioSimSpace already supports ABFE with GROMACS. Steps:

  • Fully decouple A3FE from SOMD
  • Add support for GROMACS set-up (easy) and parsing GROMACS output (harder)
  • Full testing of non-adaptive GROMACS runs
  • Full testing of adaptive GROMCAS runs
@fjclark fjclark self-assigned this Jul 24, 2024
@fjclark fjclark added the enhancement New feature or request label Jul 24, 2024
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