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ccsb-scripps
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AutoDock-GPU
AutoDock for GPUs and other accelerators
https://autodock.scripps.edu
GNU General Public License v2.0
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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
feat/Added CMakeLists.txt file to the project
#174
sisco0
opened
2 years ago
6
Port the build system to a CMake one and integrate into Github Actions CI
#173
sisco0
opened
2 years ago
2
invalid device symbol
#172
Jianzhong2020
opened
2 years ago
10
Covalent docking, flex res specification in filelist, and bugfix for more than one ligand
#171
atillack
closed
2 years ago
3
Regarding sampling algorithms in covalent docking
#170
Hong-Rui
opened
2 years ago
5
Fixes for Apple
#169
atillack
closed
2 years ago
2
clCreateKernel error -48 for gradient_minAD & gradient_minFire on Apple Silicon
#168
stevendbrown
closed
2 years ago
10
add Boron parameters
#167
diogomart
closed
2 years ago
1
automatic processing tools for map.fld file
#166
HBioquant
opened
3 years ago
1
Omp offload
#165
vlkale
opened
3 years ago
4
Problem with PATHs resolution
#164
vsheg
closed
2 years ago
6
README points to wiki compilation instructions
#163
diogomart
closed
3 years ago
0
warning: format ‘%d’ expects argument of type ‘int’
#162
eneas77
closed
2 years ago
11
Prioritize fld file map assignments over derived type base names.
#161
atillack
closed
3 years ago
1
Added more error checks to OpenCL setup
#160
atillack
closed
3 years ago
1
Final Intermolecular Energy is zero for all docked molecules
#159
ghost
closed
3 years ago
2
cuda.h no such file
#158
OscarAuAlvarez
closed
3 years ago
1
System consists of too many atoms and dpf tokens
#157
Professor333
closed
3 years ago
4
GpuData.h unavailable
#156
shutUpAndCompute
closed
3 years ago
5
energy decomposition of individual terms
#155
amir-tagh
opened
3 years ago
2
Readme helped. thanks !
#154
ghost
closed
3 years ago
0
Fix for memory double freeing and wrong Cuda device in certain cases
#153
atillack
closed
3 years ago
1
--devnum parsing error when using multi-GPU functionality
#152
Hong-Rui
closed
3 years ago
4
Cuda optimizations and other loose ends
#151
atillack
closed
3 years ago
5
A receptor.maps.fld for every ligand?
#150
matiaszunigabustos
closed
3 years ago
6
./host/inc/performdocking.h:32:10: fatal error: cuda.h: No such file or directory
#149
amir-tagh
closed
3 years ago
3
AutoDock Zn forcefield
#148
debanjansen48
closed
3 years ago
1
void setup_gpu_for_docking error
#147
Vardanos
opened
3 years ago
6
Assertion '0' failed. Core Dumped
#146
kma
opened
3 years ago
19
unable to execute batch file operation (--filelist)
#145
parazue
closed
3 years ago
22
nvcc fatal : Unsupported gpu architecture 'compute_70'/Makefile.Cuda:183: recipe for target 'kernels' failed
#144
amir-tagh
closed
3 years ago
3
Bug fix for spurious receptor reading
#143
atillack
closed
3 years ago
0
Error: The Cl map needed for the ligand was not found in the .fld file!
#142
ricomnl
closed
3 years ago
2
Organize command line arguments by topic in README
#141
diogomart
closed
3 years ago
1
Error while performing autodock
#140
PabloIriso
closed
3 years ago
3
Major feature updates and code optimizations
#139
atillack
closed
3 years ago
3
README.md edits
#138
atillack
closed
3 years ago
0
Release
#137
atillack
closed
3 years ago
0
Update README.md
#136
atillack
closed
3 years ago
0
Allow multiple flex res in the same file and fixed (some) compile warnings.
#135
atillack
closed
3 years ago
1
Unable to complie
#134
kimlabSchatterjee
closed
3 years ago
4
Better command line options treatment
#133
atillack
closed
3 years ago
1
Added option -dlgoutput (default: 1) to control output of dlg file.
#132
atillack
closed
3 years ago
1
Distance-based pose analysis
#131
atillack
closed
3 years ago
1
Running Autodock-GPU asynchronously
#130
Vardanos
opened
3 years ago
1
Convert XML file output into DLG format
#129
atillack
closed
3 years ago
0
Removed initpop.txt output and got rid of silly second random orientation per run.
#128
atillack
closed
3 years ago
1
XML file broken
#127
Vardanos
closed
3 years ago
2
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