Hi,

We have to perform MD simulations on a limited number of protein:ligand complexes.

Since we aren't MD specialists we are trying to use charmm-gui.org to make the work easier.

The input pdb file contains protein + ligand coordinates. We have produced a .mol2 file using https://www.cheminfo.org/Chemistry/Cheminformatics/FormatConverter/index.html

We also saw that sometimes there are problems with .mol2 files and there is a script that may solve these problems (sort_mol2_bonds.pl).

When running charmm-gui , Solution Builder, then the program fails every time at the stage of generate.pdb with this error message (whichever of the two .mol2 files is used, either coming out of OpenBabel or after running the sort_mol2_bonds.pl) : "skipped empty mol2 file".

The mol2 files we are using are not empty.

Hence the questions are: is charmm-gui broken somehow? Or is there a solution to this problem allowing us to perform MD simulations on these protein:ligand complexes?

Thanks in advance.

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