I have many received many requests about making a local version of LigParGen server so that one doesn’t have to upload their ligand files to the web server. So we have made LigParGen python package that can be installed on Linux & Mac machines with anaconda python. Please follow the below steps to have a local version of LigParGen
- Install anaconda python
- Please request BOSS executable from Prof. William L. Jorgensen (It is free for academic users). Once you have BOSS, set $BOSSdir
- type `conda install -c mc-robinson ligpargen openbabel ` to install the package
- Download the files from here and copy them to $BOSSdir/scripts folder
- If this is done type “Converter -s ‘c1ccccc1’ -r BNZ -c 0 -o 0 -l” , this should generate BNZ.* in your tmp file. These are topology and parameters for Benzene in different force field formats.
Please email me if you have any questions at email@example.com
Acknowledgements: Thank you, Matthew Robinson !! for Packaging LigParGen scripts.
Hope this makes your simulation setup a whole lot easier.