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dptech-corp / Uni-GBSA Public

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Releases: dptech-corp/Uni-GBSA

Releases · dptech-corp/Uni-GBSA

version 0.1.6

20 Aug 15:55

Aunity

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version 0.1.6 Latest

Latest

What's Changed

validate and repair for ligand by @Aunity in #41
Fix some bugs

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Aunity

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v0.1.5

20 Jun 03:22

Aunity

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v0.1.5

What's Changed

Update citation to BIB by @allybo in #34
Update README.md by @allybo in #35
fix: scan bug by @Aunity in #36

New Contributors

@allybo made their first contribution in #34

Full Changelog: v0.1.4...v0.1.5

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Aunity and allybo

Assets 2

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v0.1.4

14 Apr 15:51

Aunity

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v0.1.4

What's Changed

Fix some bugs by @Aunity in #32

Full Changelog: v0.1.3...v0.1.4

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Aunity

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v0.1.3

07 Apr 07:27

Aunity

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v0.1.3

What's Changed

fix: auto publish bug by @Aunity in #26
feat: support gb-1 parameters by @Aunity in #27
fix: scan paras bug by @Aunity in #28
Thread: fix thread mode bug by @Aunity in #30
Launching: add launching support by @Aunity in #31

Full Changelog: v0.1.2...v0.1.3

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Aunity

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v0.1.2

06 Jan 03:42

Aunity

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v0.1.2

What's Changed

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

Full Changelog: v0.0.8...v0.1.2

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Aunity

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v0.1.0_pre

08 Oct 06:30

Aunity

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v0.1.0_pre

What's Changed

Delete plots.ipynb by @Aunity in #13
refactor: rename hmtpbsa to unigbsa by @Aunity in #14

Full Changelog: v0.0.8...v0.1.0_pre

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Aunity

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v0.0.8

23 Sep 09:58

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v0.0.8

What's Changed

fix: parse result bug by @Aunity in #12

Full Changelog: v0.0.8_pre...v0.0.8

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Aunity

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v0.0.8_pre

15 Sep 09:00

Aunity

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v0.0.8_pre

What's Changed

fix some bugs and add some new features by @Aunity in #11

Full Changelog: v0.0.7...v0.0.8_pre

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v0.0.7

25 Aug 02:20

Aunity

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v0.0.7

What's Changed

Merge conflict by @Aunity in #7
feat: hmtpbsa-md by @Aunity in #8
version 0.0.7_pre by @Aunity in #9
hmtpbsa-plot by @Aunity in #10

Full Changelog: v0.0.4...v0.0.7

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v0.0.4

25 Apr 08:52

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v0.0.4

Features

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

Fixs

What's Changed

version 0.0.4 by @Aunity in #6

Full Changelog: v0.0.3...v0.0.4

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