Thomas Graham

reproduction of paper results and ligand/protein prep

1

Hi -- Thanks for the fantastic effort. I would like to reproduce the results you got for the structures found in figure 14, but the PDB ID's are not available...

I have reviewed some previous issues and it appears that the problem I have run into is that our cluster is set up such that we cannot modify the GPU...

Hi, In the paper Santos-Martins2019 a protocol was described whereby crystallographic waters were dealt with by defining them as: Crystallographic waters "For some submissions of Stage 1b, we kept the...

ifps with large number of protein/lig pairs

2

Hi -- I use a docking approach that results in the minimization of a large number of ligands (800k-1M) in a single protein and the protein is also minimized. The...

quickstart fail ingest error during install

10

Hi, I have tried a few things and feel I have configured my machine in a way that reflects what is specified in the quickstart guide, but I am running...

Cannot use csh with micromamba

1

### Troubleshooting docs - [X] My problem is not solved in the Troubleshooting docs ### Anaconda default channels - [X] I do NOT use the Anaconda default channels (pkgs/* etc.)...