AutoDock-Vina
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ccsb-scripps
AutoDock Vina
Hello, may I ask if it's possible to ensure the interaction of certain key amino acid residues during the docking process? In fact, we need to dock a series of...
In boost 1.83 boost/progress.hpp is deprecated. I propose use this typedefs to use the correct class depending the boost version.
In function `quasi_newton::operator()`, the model coordinates are always updated with the conformer searched from BFGS optimization. https://github.com/ccsb-scripps/AutoDock-Vina/blob/350bb7f28d65265f1c86fa2362d0e469cad8b8fc/src/lib/quasi_newton.cpp#L43-L51 Thus, there is no need to calculate model coordinates in function `monte_carlo::operator()`. https://github.com/ccsb-scripps/AutoDock-Vina/blob/350bb7f28d65265f1c86fa2362d0e469cad8b8fc/src/lib/monte_carlo.cpp#L59-L74...
I am using the latest version of autodock vina(v1.2.5) . I have provided the config file. Its taking a long time. Its been two hours and only 2 percent is...
Looking in indexes: https://pypi.tuna.tsinghua.edu.cn/simple Collecting vina Using cached https://pypi.tuna.tsinghua.edu.cn/packages/75/b2/1dad979aea28fcca8aa06832744aa1b62ab80cad08980115a580a4861b8d/vina-1.2.5.tar.gz (89 kB) Installing build dependencies ... done Getting requirements to build wheel ... error error: subprocess-exited-with-error × Getting requirements to build...
i am trying to run pearl script on Ubuntu linux subsystem running on Windows11 to do multiple ligand docking but getting an error "An internal error occurred in ../../../src/lib/tree.h(101)." the...
Whenever i am running vina with 10000 exhaustiveness and 10000 num modes Its keeps getting terminated. can you help me with this ? While on the other hand if i...
Hi everyone, I'm wondering if it's possible to run **flexible hydrated** docking. I've been able to run them separately, but no success so far to do it together. Any suggestions/comments...
hello vina devs how do I safely convert pdbqt files to sdf when not prepared with Meeko? obabel can technically do it, but is generally regarded as an unsafe method...
Running the following command: $ vina --ligand ZINC000004340309.pdbqt --maps AF-A0A510JDD9 --scoring ad4 --exhaustiveness 32 --out AF-A0A510JDD9.pdbqt with maps obtained using autodock4, I get the following error: Scoring function : ad4...
