Ecosyste.ms: Issues
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GitHub / ccsb-scripps/AutoDock-GPU issues and pull requests
#253 - How to Disable Desolvation Parameters in AutoDock Scoring Function during Docking?
Issue -
State: open - Opened by samdani1593 5 months ago
- 3 comments
Labels: enhancement
#252 - Speeding up sum reductions in ADADELTA by using Tensor Cores
Pull Request -
State: open - Opened by L30nardoSV 6 months ago
- 5 comments
#251 - atom types: HS, NS, OS
Issue -
State: open - Opened by chaninpark0806 6 months ago
- 1 comment
#250 - Automatically dock entire directory contents
Pull Request -
State: closed - Opened by atillack 6 months ago
- 4 comments
#249 - about the error
Issue -
State: open - Opened by c00jsw00 7 months ago
- 1 comment
#248 - Added output for grid map reading errors.
Pull Request -
State: closed - Opened by atillack 8 months ago
- 1 comment
#247 - compilation on MacOS Sonoma with Intel CPU and GPU
Issue -
State: closed - Opened by lassancejm 8 months ago
- 2 comments
#246 - How to get the docking result with various conformation.
Issue -
State: closed - Opened by SejeongPark8354 8 months ago
- 2 comments
#245 - write-gpf.py file
Issue -
State: closed - Opened by mirjr 8 months ago
- 1 comment
#244 - Output file for docking.
Issue -
State: open - Opened by vaghasiyautsav 9 months ago
- 1 comment
#243 - AutoDock-GPU Virtual Screening
Issue -
State: closed - Opened by apaydinemre 9 months ago
- 4 comments
#242 - Is it good practice to remove bound proteins too?
Issue -
State: open - Opened by syedzayyan 10 months ago
- 1 comment
#241 - Problems with AutoDock-GPU compiled on a cluster
Issue -
State: open - Opened by xavgit 10 months ago
- 2 comments
#240 - Suggestions about the use AutoDock-GPU with NVIDIA A100 GPUs
Issue -
State: open - Opened by xavgit 10 months ago
- 3 comments
#239 - Seems OpenCL is faster than CUDA
Issue -
State: open - Opened by daylight0-0 10 months ago
- 5 comments
#238 - Zero Affinities with GPU but not in Vina
Issue -
State: closed - Opened by syedzayyan 11 months ago
- 2 comments
#237 - How to apply atom-atom potential to keep the distance between two atoms in a certain distance?
Issue -
State: closed - Opened by tirear 11 months ago
- 3 comments
#236 - Autodock is not opening in my laptop.
Issue -
State: open - Opened by Caterine1234 12 months ago
- 3 comments
#235 - Different Default Save Path for dlg Files when Using RTX4090
Issue -
State: closed - Opened by NiBoyang 12 months ago
- 4 comments
#234 - Problem about the preparation process before docking
Issue -
State: open - Opened by FeiLiuEM about 1 year ago
- 6 comments
#233 - Increased maximum number of runs to 8192
Pull Request -
State: closed - Opened by atillack about 1 year ago
- 2 comments
#232 - Maximum number of --nruns
Issue -
State: open - Opened by Mishakolok about 1 year ago
- 5 comments
#231 - autogrid4: FATAL ERROR: Sorry, I can't find or open AD4_parameters.dat
Issue -
State: closed - Opened by amir-tagh about 1 year ago
- 7 comments
#229 - Passing a batch file using -B and saving using -N
Issue -
State: open - Opened by mikelee-dev about 1 year ago
- 1 comment
#228 - Interpreting results after using --flexres
Issue -
State: open - Opened by TheTrebuchet about 1 year ago
- 3 comments
#227 - Unable to use batch Docking
Issue -
State: open - Opened by Anupam-5 about 1 year ago
- 1 comment
#226 - covalent docking free energy estimate
Issue -
State: closed - Opened by agoliaei about 1 year ago
- 3 comments
#225 - Relative path for dpf import and batch files
Pull Request -
State: closed - Opened by atillack about 1 year ago
- 4 comments
#224 - unable to execute batch file operation(--filelist)
Issue -
State: open - Opened by 28YOGESH about 1 year ago
- 4 comments
#223 - How do you save the lowest energy of a docking simulation?
Issue -
State: open - Opened by mikelee-dev about 1 year ago
- 2 comments
#222 - Ensure later specified (i.e. on command line) modified pair parameters have priority
Pull Request -
State: closed - Opened by atillack over 1 year ago
- 2 comments
#221 - Is there a way to compile Autodock-GPU on Windows?
Issue -
State: open - Opened by kotenok2000 over 1 year ago
- 3 comments
#220 - support turing and ampere for CUDA
Pull Request -
State: open - Opened by forrestjgq over 1 year ago
#219 - Multiple ligands docking to one receptor
Issue -
State: closed - Opened by pnakliang over 1 year ago
- 3 comments
#218 - Standard output
Issue -
State: closed - Opened by pnakliang over 1 year ago
- 5 comments
#217 - Boron atom type
Issue -
State: open - Opened by almeida85 over 1 year ago
- 3 comments
#216 - Error compiling AUtodock-GPU on WSL2 and other issues
Issue -
State: open - Opened by ayeshafatma over 1 year ago
- 1 comment
#215 - Salt bridge distance-based analysis
Issue -
State: open - Opened by eneas77 over 1 year ago
- 1 comment
#214 - .sdf output of clustering representatives
Issue -
State: open - Opened by eneas77 over 1 year ago
#213 - Running with --flexres give extremely high Energy
Issue -
State: open - Opened by BJWiley233 over 1 year ago
- 4 comments
#212 - Fixed pdbqt reading and switch sprintf's for snprintf's.
Pull Request -
State: closed - Opened by atillack over 1 year ago
- 1 comment
#211 - Cannot Compile from source nor Run binary on WSL2
Issue -
State: closed - Opened by randymojica over 1 year ago
- 8 comments
#210 - Fix for potential buffer overflow in results processing
Pull Request -
State: closed - Opened by atillack over 1 year ago
- 1 comment
#209 - Error: buffer overflow detected: terminated Aborted (core dumped)
Issue -
State: open - Opened by songyingit over 1 year ago
- 8 comments
#208 - Added pose output reduction options
Pull Request -
State: closed - Opened by atillack over 1 year ago
- 1 comment
#207 - Error Compiling Autodock
Issue -
State: open - Opened by jssantiagojr almost 2 years ago
- 3 comments
#206 - Assign different arguments to different targets in the batch mode
Issue -
State: open - Opened by NiBoyang almost 2 years ago
- 5 comments
#205 - Maximum number of atoms is 256
Issue -
State: closed - Opened by cjl232 almost 2 years ago
- 1 comment
#204 - Adding new atom type to parameter file
Issue -
State: open - Opened by Chunchumaruu almost 2 years ago
- 1 comment
#203 - Output interacition count for contact analysis even when no interaction was found
Pull Request -
State: closed - Opened by atillack almost 2 years ago
- 1 comment
#202 - "Could not identify ligand atom type Ni"
Issue -
State: closed - Opened by pattabik83 almost 2 years ago
- 2 comments
#201 - Batch Mode only uses ONE thread after using python's multiprocessing
Issue -
State: closed - Opened by NiBoyang almost 2 years ago
- 3 comments
#200 - AutoDockGPU sometimes outputs very high positive numbers when screening libraries of ligands.
Issue -
State: closed - Opened by SamuelOjeda almost 2 years ago
- 5 comments
#199 - Invocations to __syncthreads() and barrier() in calcMergeEneGra{.cu/.cl}
Issue -
State: open - Opened by L30nardoSV about 2 years ago
- 1 comment
#198 - Flexres output for --gbest and --npdb
Pull Request -
State: closed - Opened by atillack about 2 years ago
- 2 comments
#197 - Flexible Residue Positions when Ligand is Docked
Issue -
State: closed - Opened by Professor333 about 2 years ago
- 2 comments
Labels: enhancement
#196 - Is docking with two receptors at the same time feasible?
Issue -
State: closed - Opened by Glinttsd about 2 years ago
- 4 comments
#195 - Fix for xml2dlg erroneously claiming no ligand or flexres was specified.
Pull Request -
State: closed - Opened by atillack about 2 years ago
- 2 comments
#194 - -gbest option not extracting the lowest energy docked pose
Issue -
State: closed - Opened by alfredoq about 2 years ago
- 2 comments
#193 - cannot perform contact_analysis
Issue -
State: closed - Opened by alfredoq about 2 years ago
- 5 comments
#192 - cudaGetDeviceCount failed initialization error
Issue -
State: open - Opened by jrcodina about 2 years ago
- 1 comment
#191 - New to CentOS
Issue -
State: closed - Opened by jrcodina about 2 years ago
#190 - Unknown atom type
Issue -
State: closed - Opened by Teohoho about 2 years ago
- 3 comments
#189 - Add grid center output in DLG file Grid parameters section.
Pull Request -
State: closed - Opened by atillack about 2 years ago
- 1 comment
#188 - Manually specifying the bounding box instead of generating the affinity maps for Autodock-GPU input
Issue -
State: closed - Opened by moonlightlane about 2 years ago
- 3 comments
#187 - How to use autodock-GPU for covalent docking in batch mode?
Issue -
State: open - Opened by Yongrui-Wang about 2 years ago
- 3 comments
#186 - Unable to execute
Issue -
State: open - Opened by parazue about 2 years ago
- 1 comment
#185 - How to choose different Docking Search Parameter Algorithms?
Issue -
State: open - Opened by Leo-T-Zang over 2 years ago
- 2 comments
#184 - Analytical rotation coefficient gradient correction
Pull Request -
State: closed - Opened by atillack over 2 years ago
- 2 comments
#183 - Add support for SYCL/Data Parallel C++ (DPCPP)
Pull Request -
State: open - Opened by emascarenhas over 2 years ago
#182 - MPI parallelization across GPUs of a multi-GPU in AutoDock-GPU
Issue -
State: open - Opened by vlkale over 2 years ago
- 3 comments
#182 - MPI parallelization across GPUs of a multi-GPU in AutoDock-GPU
Issue -
State: open - Opened by vlkale over 2 years ago
- 3 comments
#181 - Error while running check.py file
Issue -
State: closed - Opened by Datadriven1 over 2 years ago
- 2 comments
#181 - Error while running check.py file
Issue -
State: closed - Opened by Datadriven1 over 2 years ago
- 2 comments
#180 - void SetKernelsGpuData(GpuData*) error
Issue -
State: open - Opened by alfredoq over 2 years ago
- 3 comments
#180 - void SetKernelsGpuData(GpuData*) error
Issue -
State: open - Opened by alfredoq over 2 years ago
- 3 comments
#179 - fix/Fixes contact analysis ligand xml closing tag
Pull Request -
State: closed - Opened by sisco0 over 2 years ago
- 1 comment
#179 - fix/Fixes contact analysis ligand xml closing tag
Pull Request -
State: closed - Opened by sisco0 over 2 years ago
- 1 comment
#178 - Energy score difference between dlg/xml output and stdout output
Issue -
State: closed - Opened by shouti-fredchang over 2 years ago
- 2 comments
#178 - Energy score difference between dlg/xml output and stdout output
Issue -
State: closed - Opened by shouti-fredchang over 2 years ago
- 2 comments
#177 - Astex Test files not found
Issue -
State: closed - Opened by sisco0 over 2 years ago
- 2 comments
#177 - Astex Test files not found
Issue -
State: closed - Opened by sisco0 over 2 years ago
- 2 comments
#176 - feat/Enable Github Actions CI CMake build
Pull Request -
State: open - Opened by sisco0 over 2 years ago
- 1 comment
#176 - feat/Enable Github Actions CI CMake build
Pull Request -
State: open - Opened by sisco0 over 2 years ago
- 2 comments
#175 - Mismatched tag for XML output file
Issue -
State: closed - Opened by andreisfc over 2 years ago
- 1 comment
#174 - feat/Added CMakeLists.txt file to the project
Pull Request -
State: open - Opened by sisco0 over 2 years ago
- 6 comments
#174 - feat/Added CMakeLists.txt file to the project
Pull Request -
State: open - Opened by sisco0 over 2 years ago
- 6 comments
#173 - Port the build system to a CMake one and integrate into Github Actions CI
Issue -
State: open - Opened by sisco0 over 2 years ago
- 2 comments
#173 - Port the build system to a CMake one and integrate into Github Actions CI
Issue -
State: open - Opened by sisco0 over 2 years ago
- 2 comments
#172 - invalid device symbol
Issue -
State: open - Opened by Jianzhong2020 over 2 years ago
- 10 comments
#171 - Covalent docking, flex res specification in filelist, and bugfix for more than one ligand
Pull Request -
State: closed - Opened by atillack over 2 years ago
- 3 comments
#170 - Regarding sampling algorithms in covalent docking
Issue -
State: open - Opened by Hong-Rui over 2 years ago
- 5 comments
#169 - Fixes for Apple
Pull Request -
State: closed - Opened by atillack over 2 years ago
- 2 comments
#169 - Fixes for Apple
Pull Request -
State: closed - Opened by atillack over 2 years ago
- 2 comments
#168 - clCreateKernel error -48 for gradient_minAD & gradient_minFire on Apple Silicon
Issue -
State: closed - Opened by stevendbrown over 2 years ago
- 10 comments
#168 - clCreateKernel error -48 for gradient_minAD & gradient_minFire on Apple Silicon
Issue -
State: closed - Opened by stevendbrown over 2 years ago
- 10 comments
#167 - add Boron parameters
Pull Request -
State: closed - Opened by diogomart over 2 years ago
- 1 comment
#167 - add Boron parameters
Pull Request -
State: closed - Opened by diogomart over 2 years ago
- 1 comment
#166 - automatic processing tools for map.fld file
Issue -
State: open - Opened by HBioquant over 2 years ago
- 1 comment
#166 - automatic processing tools for map.fld file
Issue -
State: open - Opened by HBioquant over 2 years ago
- 1 comment