anna
anna
Hello! This is the PR relating to the updated analysis in BSS. I have tested this for all three engine outputs via the following, with work_dir being the directory of...
Hello! I'm trying to introduce a check into the Relative class (feature-amber-fep for now) to throw a warning message if the timestep in the protocol is 4fs or more, but...
Hello! I'm going to be running a benchmark with the p38, mcl1 and tyk2 ligands. Looking at the ligands available in this repo, I've noticed that some of the ligands...
Hello! I'm currently matching and merging molecules for MCL1 ligands. The basic code used to replicate these is: ```python # ligands lig0 = "lig_27" lig1 = "lig_42" # options prematch...