Ecosyste.ms: Issues

An open API service for providing issue and pull request metadata for open source projects.

GitHub / dptech-corp/Uni-GBSA issues and pull requests

#49 - WARNING - Failed to generate forcefield for ligand:

Issue - State: open - Opened by Tangbbmc 3 months ago - 1 comment

#48 - Running errors

Issue - State: open - Opened by Tangbbmc 4 months ago - 4 comments

#47 - Simulation with metal ion

Issue - State: open - Opened by Tangbbmc 4 months ago - 1 comment

#46 - Question about the installation of uni-GBSA by conda

Issue - State: closed - Opened by Tangbbmc 4 months ago - 1 comment

#45 - .

Issue - State: closed - Opened by alineobraga 6 months ago

#44 - ERROR run mdrun minim.tpr.

Issue - State: closed - Opened by kdpan 6 months ago - 4 comments

#43 - How to set seed?

Issue - State: open - Opened by blacktanktop 7 months ago - 1 comment

#42 - The '-dec' parameter is missing in unigbsa-traj

Issue - State: open - Opened by CNDOTA 8 months ago - 2 comments

#41 - validate and repair for ligand

Pull Request - State: closed - Opened by Aunity 11 months ago

#39 - CUDA_ERROR_INVALID_PTX: a PTX JIT compilation failed

Issue - State: open - Opened by Chemwzd 12 months ago - 1 comment

#38 - Parallel run

Issue - State: open - Opened by almeida85 about 1 year ago - 2 comments

#37 - Simulation with multiple ligands

Issue - State: open - Opened by davidoskky about 1 year ago - 1 comment

#36 - fix: scan bug

Pull Request - State: closed - Opened by Aunity about 1 year ago

#35 - Update README.md

Pull Request - State: closed - Opened by allybo about 1 year ago

#34 - Update citation to BIB

Pull Request - State: closed - Opened by allybo about 1 year ago

#33 - OSError: [Errno 39] Directory not empty

Issue - State: open - Opened by Layne-Huang about 1 year ago - 4 comments
Labels: bug

#32 - Fix some bugs

Pull Request - State: closed - Opened by Aunity about 1 year ago

#31 - Launching: add launching support

Pull Request - State: closed - Opened by Aunity about 1 year ago

#30 - Thread: fix thread mode bug

Pull Request - State: closed - Opened by Aunity about 1 year ago

#29 - External gromacs SIF image

Issue - State: closed - Opened by mmagithub over 1 year ago - 2 comments

#28 - fix: scan paras bug

Pull Request - State: closed - Opened by Aunity over 1 year ago

#27 - feat: support gb-1 parameters

Pull Request - State: closed - Opened by Aunity over 1 year ago

#26 - fix: auto publish bug

Pull Request - State: closed - Opened by Aunity over 1 year ago

#25 - unigbsa-traj result bug

Pull Request - State: closed - Opened by Aunity over 1 year ago

#24 - Create python-publish.yml

Pull Request - State: closed - Opened by Aunity over 1 year ago

#23 - unigbsa-traj problem: TypeError: must be real number, not str

Issue - State: closed - Opened by AI-amateur over 1 year ago
Labels: bug

#22 - Origin/scanparas

Pull Request - State: closed - Opened by Aunity over 1 year ago

#21 - Scanparas

Pull Request - State: closed - Opened by Aunity over 1 year ago

#20 - fix Charge bug

Pull Request - State: closed - Opened by Aunity over 1 year ago

#19 - Origin/scanparas

Pull Request - State: closed - Opened by Aunity over 1 year ago

#18 - Update CI.yml

Pull Request - State: closed - Opened by Aunity over 1 year ago

#17 - feat: obtain net charge from molecular

Pull Request - State: closed - Opened by Aunity over 1 year ago

#16 - GPU usage for short MD simulations

Issue - State: closed - Opened by eereenah-fast over 1 year ago - 1 comment

#15 - feat: add some new charge method

Pull Request - State: closed - Opened by Aunity over 1 year ago

#14 - refactor: rename hmtpbsa to unigbsa

Pull Request - State: closed - Opened by Aunity over 1 year ago

#13 - Delete plots.ipynb

Pull Request - State: closed - Opened by Aunity almost 2 years ago

#12 - fix: parse result bug

Pull Request - State: closed - Opened by Aunity almost 2 years ago

#11 - fix some bugs and add some new features

Pull Request - State: closed - Opened by Aunity almost 2 years ago

#10 - hmtpbsa-plot

Pull Request - State: closed - Opened by Aunity almost 2 years ago

#9 - version 0.0.7_pre

Pull Request - State: closed - Opened by Aunity almost 2 years ago

#8 - feat: hmtpbsa-md

Pull Request - State: closed - Opened by Aunity about 2 years ago

#7 - Merge conflict

Pull Request - State: closed - Opened by Aunity about 2 years ago

#6 - version 0.0.4

Pull Request - State: closed - Opened by Aunity about 2 years ago

#5 - version 0.0.3

Pull Request - State: closed - Opened by Aunity about 2 years ago

#4 - refactor: remove big files and some old codes in this repo

Pull Request - State: closed - Opened by Aunity over 2 years ago

#3 - Fix sqm thread bug and some little bugs

Pull Request - State: closed - Opened by Aunity over 2 years ago
Labels: bug

#2 - refactor pbsa calculate pipeline and add MD simulation module

Pull Request - State: closed - Opened by Aunity over 2 years ago

#1 - doc: change function name from "hmtmmpbsa" to "hmtpbsa"

Pull Request - State: closed - Opened by SerendipityPKU over 2 years ago