[Open Babel] Hello, I have a question for Openbabel GUI

2018-03-01 Thread 윤준곤
Hello, I am studying virtual screening and found that Openbabel GUI could be an useful method for ligand preparation. Actually, I could access some ways to change file format, very useful for me. However, I can't find any method for ligand energy minimization in Openbabel GUI. Only I could

Re: [Open Babel] Hello, I have a question for Openbabel GUI

2018-03-01 Thread Benjamin Bucior
Hello, I am not sure about the Openbabel GUI, but for your application maybe the Avogadro software would be more useful. It is built on top of the Openbabel API, so it still has access to the file formats. It can visualize and let you actually watch the optimization take place: https://avogadro.