Ligandbook aims to be a useful resource for the simulation community but by no means is it the only site providing data on small molecules. The sites listed below contain additional resources, such as experimental data for compounds and servers or databases for force field topologies and parameters.

Experimental data on small molecules

Packages in Ligandbook link compounds to PubChem via the compound ID. Experimental data can the be typically found through PubChem. If a compound is a known ligand in the Protein Databank then its PDB ligandcode is also linked to the ligand summary in the PDB.

Additional resources that might be of interest and are not directly accessible through PubChem or the PDB are listed here (without any claim to be complete).

Topologies, parameters, and structures for molecular dynamics codes

If Ligandbook does not contain the parameters or structures that your are looking for then you might be able to find them elsewhere on the Internet. A small and necessarily incomplete selection of resources is listed here.

Tools for force field conversion

If necessary, the coordinate and topology files available in Ligandbook can be converted into or from other commonly used file formats (AMBER, CHARMM, Desmond, LAMMPS, etc.) using some of the following open source tools: