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
#40 - prepare a gromacs index.ndx file which contains two groups named RECEPTOR and LIGAND
Issue -
State: closed - Opened by CNDOTA 12 months ago
- 2 comments
#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