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Recent Releases of https://github.com/dptech-corp/uni-gbsa

https://github.com/dptech-corp/uni-gbsa - version 0.1.6

What's Changed

  • validate and repair for ligand by @Aunity in https://github.com/dptech-corp/Uni-GBSA/pull/41

  • Fix some bugs

- Python
Published by Aunity almost 3 years ago

https://github.com/dptech-corp/uni-gbsa - v0.1.5

What's Changed

  • Update citation to BIB by @allybo in https://github.com/dptech-corp/Uni-GBSA/pull/34
  • Update README.md by @allybo in https://github.com/dptech-corp/Uni-GBSA/pull/35
  • fix: scan bug by @Aunity in https://github.com/dptech-corp/Uni-GBSA/pull/36

New Contributors

  • @allybo made their first contribution in https://github.com/dptech-corp/Uni-GBSA/pull/34

Full Changelog: https://github.com/dptech-corp/Uni-GBSA/compare/v0.1.4...v0.1.5

- Python
Published by Aunity about 3 years ago

https://github.com/dptech-corp/uni-gbsa - v0.1.4

What's Changed

  • Fix some bugs by @Aunity in https://github.com/dptech-corp/Uni-GBSA/pull/32

Full Changelog: https://github.com/dptech-corp/Uni-GBSA/compare/v0.1.3...v0.1.4

- Python
Published by Aunity about 3 years ago

https://github.com/dptech-corp/uni-gbsa - v0.1.3

What's Changed

  • fix: auto publish bug by @Aunity in https://github.com/dptech-corp/Uni-GBSA/pull/26
  • feat: support gb-1 parameters by @Aunity in https://github.com/dptech-corp/Uni-GBSA/pull/27
  • fix: scan paras bug by @Aunity in https://github.com/dptech-corp/Uni-GBSA/pull/28
  • Thread: fix thread mode bug by @Aunity in https://github.com/dptech-corp/Uni-GBSA/pull/30
  • Launching: add launching support by @Aunity in https://github.com/dptech-corp/Uni-GBSA/pull/31

Full Changelog: https://github.com/dptech-corp/Uni-GBSA/compare/v0.1.2...v0.1.3

- Python
Published by Aunity about 3 years ago

https://github.com/dptech-corp/uni-gbsa - v0.1.2

What's Changed

  • Delete plots.ipynb by @Aunity in https://github.com/dptech-corp/Uni-GBSA/pull/13
  • refactor: rename hmtpbsa to unigbsa by @Aunity in https://github.com/dptech-corp/Uni-GBSA/pull/14
  • feat: add some new charge method by @Aunity in https://github.com/dptech-corp/Uni-GBSA/pull/15
  • feat: obtain net charge from molecular by @Aunity in https://github.com/dptech-corp/Uni-GBSA/pull/17
  • Update CI.yml by @Aunity in https://github.com/dptech-corp/Uni-GBSA/pull/18
  • Origin/scanparas by @Aunity in https://github.com/dptech-corp/Uni-GBSA/pull/19
  • fix Charge bug by @Aunity in https://github.com/dptech-corp/Uni-GBSA/pull/20
  • Origin/scanparas by @Aunity in https://github.com/dptech-corp/Uni-GBSA/pull/22
  • Scanparas by @Aunity in https://github.com/dptech-corp/Uni-GBSA/pull/21
  • Create python-publish.yml by @Aunity in https://github.com/dptech-corp/Uni-GBSA/pull/24
  • unigbsa-traj result bug by @Aunity in https://github.com/dptech-corp/Uni-GBSA/pull/25

Full Changelog: https://github.com/dptech-corp/Uni-GBSA/compare/v0.0.8...v0.1.2

- Python
Published by Aunity over 3 years ago

https://github.com/dptech-corp/uni-gbsa - v0.1.0_pre

What's Changed

  • Delete plots.ipynb by @Aunity in https://github.com/dptech-corp/Uni-GBSA/pull/13
  • refactor: rename hmtpbsa to unigbsa by @Aunity in https://github.com/dptech-corp/Uni-GBSA/pull/14

Full Changelog: https://github.com/dptech-corp/Uni-GBSA/compare/v0.0.8...v0.1.0_pre

- Python
Published by Aunity over 3 years ago

https://github.com/dptech-corp/uni-gbsa - v0.0.8

What's Changed

  • fix: parse result bug by @Aunity in https://github.com/dptech-corp/Hermite-MMPBSA/pull/12

Full Changelog: https://github.com/dptech-corp/Hermite-MMPBSA/compare/v0.0.8_pre...v0.0.8

- Python
Published by Aunity almost 4 years ago

https://github.com/dptech-corp/uni-gbsa - v0.0.8_pre

What's Changed

  • fix some bugs and add some new features by @Aunity in https://github.com/dptech-corp/Hermite-MMPBSA/pull/11

Full Changelog: https://github.com/dptech-corp/Hermite-MMPBSA/compare/v0.0.7...v0.0.8_pre

- Python
Published by Aunity almost 4 years ago

https://github.com/dptech-corp/uni-gbsa - v0.0.7

What's Changed

  • Merge conflict by @Aunity in https://github.com/dptech-corp/Hermite-MMPBSA/pull/7
  • feat: hmtpbsa-md by @Aunity in https://github.com/dptech-corp/Hermite-MMPBSA/pull/8
  • version 0.0.7_pre by @Aunity in https://github.com/dptech-corp/Hermite-MMPBSA/pull/9
  • hmtpbsa-plot by @Aunity in https://github.com/dptech-corp/Hermite-MMPBSA/pull/10

Full Changelog: https://github.com/dptech-corp/Hermite-MMPBSA/compare/v0.0.4...v0.0.7

- Python
Published by Aunity almost 4 years ago

https://github.com/dptech-corp/uni-gbsa - v0.0.4

Features

  • QM MMPBSA support
  • Add some command line tools：hmtpbsa-pbc,hmtpbsa-buildtop,hmtpbsa-buildsys
  • Update energy minimization procedure

Fixs

6

What's Changed

  • version 0.0.4 by @Aunity in https://github.com/dptech-corp/Hermite-MMPBSA/pull/6

Full Changelog: https://github.com/dptech-corp/Hermite-MMPBSA/compare/v0.0.3...v0.0.4

- Python
Published by Aunity about 4 years ago

https://github.com/dptech-corp/uni-gbsa - v0.0.3

  • Support gmx_MMPBSA version 1.5.2

- Python
Published by Aunity about 4 years ago

https://github.com/dptech-corp/uni-gbsa - v0.0.2

What's Changed

  • doc: change function name from "hmtmmpbsa" to "hmtpbsa" by @SerendipityPKU in https://github.com/dptech-corp/Hermite-MMPBSA/pull/1
  • refactor pbsa calculate pipeline and add MD simulation module by @Aunity in https://github.com/dptech-corp/Hermite-MMPBSA/pull/2

New Contributors

  • @SerendipityPKU made their first contribution in https://github.com/dptech-corp/Hermite-MMPBSA/pull/1
  • @Aunity made their first contribution in https://github.com/dptech-corp/Hermite-MMPBSA/pull/2

Full Changelog: https://github.com/dptech-corp/Hermite-MMPBSA/commits/v0.0.2

- Python
Published by Aunity over 4 years ago