ccsb-scripps / AutoDock-GPU

AutoDock for GPUs and other accelerators
https://autodock.scripps.edu
GNU General Public License v2.0
403 stars 110 forks source link

Removed initpop.txt output and got rid of silly second random orientation per run. #128

Closed atillack closed 3 years ago

atillack commented 3 years ago

This cleans up the code very nicely, prevents file collisions in case multiple instances are run per folder (initpop.txt), and even should result in a minor speedup.

Please extensively test E50's on both Cuda and OpenCL to make sure everything still behaves correctly :-)

atillack commented 3 years ago

@diogomart Thank you :-)