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ccsb-scripps
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AutoDock-GPU
AutoDock for GPUs and other accelerators
https://ccsb.scripps.edu/autodock
GNU General Public License v2.0
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unable to execute batch file operation(--filelist)
#224
28YOGESH
opened
1 year ago
7
How do you save the lowest energy of a docking simulation?
#223
mikelee-dev
opened
1 year ago
2
Ensure later specified (i.e. on command line) modified pair parameters have priority
#222
atillack
closed
1 year ago
2
Is there a way to compile Autodock-GPU on Windows?
#221
kotenok2000
opened
1 year ago
4
support turing and ampere for CUDA
#220
forrestjgq
opened
1 year ago
3
Multiple ligands docking to one receptor
#219
pnakliang
closed
1 year ago
3
Standard output
#218
pnakliang
closed
1 year ago
5
Boron atom type
#217
almeida85
opened
1 year ago
3
Error compiling AUtodock-GPU on WSL2 and other issues
#216
ayeshafatma
opened
1 year ago
3
Salt bridge distance-based analysis
#215
eneas77
opened
1 year ago
1
.sdf output of clustering representatives
#214
eneas77
opened
1 year ago
0
Running with --flexres give extremely high Energy
#213
BJWiley233
opened
1 year ago
4
Fixed pdbqt reading and switch sprintf's for snprintf's.
#212
atillack
closed
1 year ago
1
Cannot Compile from source nor Run binary on WSL2
#211
randymojica
closed
1 year ago
8
Fix for potential buffer overflow in results processing
#210
atillack
closed
1 year ago
1
Error: buffer overflow detected: terminated Aborted (core dumped)
#209
songyingit
opened
1 year ago
8
Added pose output reduction options
#208
atillack
closed
1 year ago
1
Error Compiling Autodock
#207
jssantiagojr
opened
2 years ago
3
Assign different arguments to different targets in the batch mode
#206
NiBoyang
opened
2 years ago
5
Maximum number of atoms is 256
#205
cjl232
closed
1 year ago
1
Adding new atom type to parameter file
#204
denisepoire
opened
2 years ago
1
Output interacition count for contact analysis even when no interaction was found
#203
atillack
closed
2 years ago
1
"Could not identify ligand atom type Ni"
#202
pattabik83
closed
2 years ago
2
Batch Mode only uses ONE thread after using python's multiprocessing
#201
NiBoyang
closed
2 years ago
3
AutoDockGPU sometimes outputs very high positive numbers when screening libraries of ligands.
#200
SamuelOjeda
closed
2 years ago
5
Invocations to __syncthreads() and barrier() in calcMergeEneGra{.cu/.cl}
#199
L30nardoSV
opened
2 years ago
1
Flexres output for --gbest and --npdb
#198
atillack
closed
2 years ago
2
Flexible Residue Positions when Ligand is Docked
#197
Professor333
closed
2 years ago
2
Is docking with two receptors at the same time feasible?
#196
Glinttsd
closed
2 years ago
4
Fix for xml2dlg erroneously claiming no ligand or flexres was specified.
#195
atillack
closed
2 years ago
2
-gbest option not extracting the lowest energy docked pose
#194
alfredoq
closed
2 years ago
2
cannot perform contact_analysis
#193
alfredoq
closed
2 years ago
5
cudaGetDeviceCount failed initialization error
#192
jrcodina
opened
2 years ago
1
New to CentOS
#191
jrcodina
closed
2 years ago
0
Unknown atom type
#190
Teohoho
closed
2 years ago
3
Add grid center output in DLG file Grid parameters section.
#189
atillack
closed
2 years ago
1
Manually specifying the bounding box instead of generating the affinity maps for Autodock-GPU input
#188
zichaow
closed
2 years ago
3
How to use autodock-GPU for covalent docking in batch mode?
#187
Yongrui-Wang
opened
2 years ago
3
Unable to execute
#186
parazue
opened
2 years ago
1
How to choose different Docking Search Parameter Algorithms?
#185
Leo-T-Zang
closed
3 months ago
2
Analytical rotation coefficient gradient correction
#184
atillack
closed
2 years ago
2
Add support for SYCL/Data Parallel C++ (DPCPP)
#183
emascarenhas
opened
2 years ago
0
MPI parallelization across GPUs of a multi-GPU in AutoDock-GPU
#182
vlkale
opened
2 years ago
3
Error while running check.py file
#181
Datadriven1
closed
2 years ago
2
void SetKernelsGpuData(GpuData*) error
#180
alfredoq
opened
2 years ago
3
fix/Fixes contact analysis ligand xml closing tag
#179
sisco0
closed
2 years ago
1
Energy score difference between dlg/xml output and stdout output
#178
shouti-fredchang
closed
2 years ago
2
Astex Test files not found
#177
sisco0
closed
2 years ago
2
feat/Enable Github Actions CI CMake build
#176
sisco0
opened
2 years ago
2
Mismatched tag for XML output file
#175
andreisfc
closed
2 years ago
1
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