ccsb-scripps AutoDock-GPU issues

ccsb-scripps / AutoDock-GPU

AutoDock for GPUs and other accelerators

https://ccsb.scripps.edu/autodock

GNU General Public License v2.0

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issues

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Generate residue specific best coordinate files

#268 aaronegolden opened 1 week ago
0
Fix typo

#267 aaronegolden opened 2 weeks ago
0
How do I maximize my GPU use?

#266 IHurley725 opened 2 weeks ago
3
Energy interpretation of Autodock cpu output in dlg format

#265 srilekha1993 opened 2 months ago
1
local search method sw used in autodock gpu is similar to psw for autodock cpu?

#264 srilekha1993 opened 2 months ago
2
Error is displayed during analysis

#263 Binjingbiox opened 2 months ago
1
AutoDock GPU Batch Docking Result Unreproducible

#262 BruciiZ opened 2 months ago
5
Inconsistent number of resnames compared to ligands!

#261 sustech-cym closed 2 months ago
1
void gpu_gradient_minAD

#260 Yuwei-Pan opened 2 months ago
9
--output-cluster-poses option

#259 fedeserral opened 3 months ago
6
Boron atoms in AD4.1_bound.dat

#258 serenafrancisco closed 3 months ago
2
How to find the RMSD_of_probable_global_minimum from Ligand 1.dlg output

#257 srilekha1993 closed 3 months ago
8
Missing centre grid co-ordinates and size_x, size_y and size_z value in 140 complex dataset to apply for Autodock Vina

#256 srilekha1993 closed 3 months ago
5
Windows build and OpenCL/Cuda host code unification

#255 atillack opened 4 months ago
0
Virtual screening with AutoDock GPU: universal map files

#254 BruciiZ closed 2 months ago
5
How to Disable Desolvation Parameters in AutoDock Scoring Function during Docking?

#253 samdani1593 opened 5 months ago
3
Speeding up sum reductions in ADADELTA by using Tensor Cores

#252 L30nardoSV opened 5 months ago
10
atom types: HS, NS, OS

#251 chaninpark0806 closed 2 months ago
1
Automatically dock entire directory contents

#250 atillack closed 5 months ago
4
about the error

#249 c00jsw00 opened 6 months ago
1
Added output for grid map reading errors.

#248 atillack closed 7 months ago
1
compilation on MacOS Sonoma with Intel CPU and GPU

#247 lassancejm closed 7 months ago
2
How to get the docking result with various conformation.

#246 SejeongPark8354 closed 8 months ago
2
write-gpf.py file

#245 mirjr closed 8 months ago
1
Output file for docking.

#244 vaghasiyautsav opened 8 months ago
1
AutoDock-GPU Virtual Screening

#243 apaydinemre closed 6 months ago
4
Is it good practice to remove bound proteins too?

#242 syedzayyan opened 9 months ago
1
Problems with AutoDock-GPU compiled on a cluster

#241 xavgit opened 10 months ago
2
Suggestions about the use AutoDock-GPU with NVIDIA A100 GPUs

#240 xavgit opened 10 months ago
3
Seems OpenCL is faster than CUDA

#239 daylight-00 opened 10 months ago
5
Zero Affinities with GPU but not in Vina

#238 syedzayyan closed 10 months ago
2
How to apply atom-atom potential to keep the distance between two atoms in a certain distance?

#237 tirear closed 10 months ago
3
Autodock is not opening in my laptop.

#236 Caterine1234 opened 11 months ago
3
Different Default Save Path for dlg Files when Using RTX4090

#235 NiBoyang closed 11 months ago
4
Problem about the preparation process before docking

#234 FeiLiuEM opened 1 year ago
6
Increased maximum number of runs to 8192

#233 atillack closed 7 months ago
2
Maximum number of --nruns

#232 Mishakolok closed 4 months ago
5
autogrid4: FATAL ERROR: Sorry, I can't find or open AD4_parameters.dat

#231 amir-tagh closed 1 year ago
7
Passing a batch file using -B and saving using -N

#229 mikelee-dev opened 1 year ago
1
Interpreting results after using --flexres

#228 TheTrebuchet opened 1 year ago
3
Unable to use batch Docking

#227 Anupam-5 opened 1 year ago
1
covalent docking free energy estimate

#226 agoliaei closed 1 year ago
3
Relative path for dpf import and batch files

#225 atillack closed 1 year ago
4
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
3
support turing and ampere for CUDA

#220 forrestjgq opened 1 year ago
2
Multiple ligands docking to one receptor

#219 pnakliang closed 1 year ago
3
Standard output

#218 pnakliang closed 1 year ago
5