Open MichalTaube opened 3 months ago
Is there any possibility to dock flexible macrocycles using VINA-GPU? I found that using autodock-vina, it is possible to do this (https://autodock-vina.readthedocs.io/en/latest/docking_macrocycle.html). I found that atom_constants.h from autodock vina (https://github.com/ccsb-scripps/AutoDock-Vina/blob/develop/src/lib/atom_constants.h) contains additional "dummy" atoms to make macrocycles flexible in docking. Is there a possibility to just copy atom_constants.h from autodock-vina to the VINA-GPU lib folder and compile once again to allow flexible macrocycle docking? Best Michal
Is there any possibility to dock flexible macrocycles using VINA-GPU? I found that using autodock-vina, it is possible to do this (https://autodock-vina.readthedocs.io/en/latest/docking_macrocycle.html). I found that atom_constants.h from autodock vina (https://github.com/ccsb-scripps/AutoDock-Vina/blob/develop/src/lib/atom_constants.h) contains additional "dummy" atoms to make macrocycles flexible in docking. Is there a possibility to just copy atom_constants.h from autodock-vina to the VINA-GPU lib folder and compile once again to allow flexible macrocycle docking? Best Michal