Re: [gmx-users] Saving PDB with Ligand from Docking

Nancy wrote: Hello, I ran a docking simulation, and I have results in .mol format, and a protein (.pdb format). I would like to save both as a single PDB file, as input for Gromacs. Please advise as to what is the best way to do this. Sounds like the sort of thing a *docking* program shoul

Re: [gmx-users] Saving PDB with Ligand from Docking

Nancy wrote: Hello, I ran a docking simulation, and I have results in .mol format, and a protein (.pdb format). I would like to save both as a single PDB file, as input for Gromacs. Please advise as to what is the best way to do this. Try Open Babel: http://openbabel.org/wiki/Main_Page

[gmx-users] Saving PDB with Ligand from Docking

Hello, I ran a docking simulation, and I have results in .mol format, and a protein (.pdb format). I would like to save both as a single PDB file, as input for Gromacs. Please advise as to what is the best way to do this. Thanks, Nancy ___ gmx-users