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dptech-corp
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Uni-GBSA
An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculation.
Apache License 2.0
76
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20
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Errors when installing by conda
#50
zaixizhang
closed
2 days ago
2
WARNING - Failed to generate forcefield for ligand:
#49
Tangbbmc
opened
3 months ago
1
Running errors
#48
Tangbbmc
opened
3 months ago
4
Simulation with metal ion
#47
Tangbbmc
opened
4 months ago
1
Question about the installation of uni-GBSA by conda
#46
Tangbbmc
closed
3 months ago
1
.
#45
alineobraga
closed
3 months ago
0
ERROR run mdrun minim.tpr.
#44
kdpan
closed
5 months ago
4
How to set seed?
#43
blacktanktop
opened
7 months ago
1
The '-dec' parameter is missing in unigbsa-traj
#42
CNDOTA
opened
8 months ago
2
validate and repair for ligand
#41
Aunity
closed
10 months ago
0
prepare a gromacs index.ndx file which contains two groups named RECEPTOR and LIGAND
#40
CNDOTA
closed
11 months ago
2
CUDA_ERROR_INVALID_PTX: a PTX JIT compilation failed
#39
Chemwzd
opened
11 months ago
1
Parallel run
#38
almeida85
opened
1 year ago
2
Simulation with multiple ligands
#37
davidoskky
opened
1 year ago
1
fix: scan bug
#36
Aunity
closed
1 year ago
0
Update README.md
#35
allybo
closed
1 year ago
0
Update citation to BIB
#34
allybo
closed
1 year ago
0
OSError: [Errno 39] Directory not empty
#33
Layne-Huang
opened
1 year ago
4
Fix some bugs
#32
Aunity
closed
1 year ago
0
Launching: add launching support
#31
Aunity
closed
1 year ago
0
Thread: fix thread mode bug
#30
Aunity
closed
1 year ago
0
External gromacs SIF image
#29
mmagithub
closed
1 year ago
2
fix: scan paras bug
#28
Aunity
closed
1 year ago
0
feat: support gb-1 parameters
#27
Aunity
closed
1 year ago
0
fix: auto publish bug
#26
Aunity
closed
1 year ago
0
unigbsa-traj result bug
#25
Aunity
closed
1 year ago
0
Create python-publish.yml
#24
Aunity
closed
1 year ago
0
unigbsa-traj problem: TypeError: must be real number, not str
#23
AI-amateur
closed
1 year ago
0
Origin/scanparas
#22
Aunity
closed
1 year ago
0
Scanparas
#21
Aunity
closed
1 year ago
0
fix Charge bug
#20
Aunity
closed
1 year ago
0
Origin/scanparas
#19
Aunity
closed
1 year ago
0
Update CI.yml
#18
Aunity
closed
1 year ago
0
feat: obtain net charge from molecular
#17
Aunity
closed
1 year ago
0
GPU usage for short MD simulations
#16
eereenah-fast
closed
1 year ago
1
feat: add some new charge method
#15
Aunity
closed
1 year ago
0
refactor: rename hmtpbsa to unigbsa
#14
Aunity
closed
1 year ago
0
Delete plots.ipynb
#13
Aunity
closed
1 year ago
0
fix: parse result bug
#12
Aunity
closed
1 year ago
0
fix some bugs and add some new features
#11
Aunity
closed
1 year ago
0
hmtpbsa-plot
#10
Aunity
closed
1 year ago
0
version 0.0.7_pre
#9
Aunity
closed
1 year ago
0
feat: hmtpbsa-md
#8
Aunity
closed
1 year ago
0
Merge conflict
#7
Aunity
closed
2 years ago
0
version 0.0.4
#6
Aunity
closed
2 years ago
0
version 0.0.3
#5
Aunity
closed
2 years ago
0
refactor: remove big files and some old codes in this repo
#4
Aunity
closed
2 years ago
0
Fix sqm thread bug and some little bugs
#3
Aunity
closed
2 years ago
0
refactor pbsa calculate pipeline and add MD simulation module
#2
Aunity
closed
2 years ago
0
doc: change function name from "hmtmmpbsa" to "hmtpbsa"
#1
zhengh96
closed
2 years ago
0
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