Performs energy minimisation on a small ligand PDB file using AmberTools

Dependencies & Usage

• AmberTools must be installed for the script to work (intended to be used with AmberTools 18-19). Please consider conda to install AmberTools
• Python 3.6+
• $AMBERHOME path must be set for the amber directory e.g. 'export AMBERHOME=/home/myname/amber18'. This may be optional if AmberTools was installed using conda
• Replaces input file with the minimised version if no suffix is provided. Make a copy if you want to keep the original ligand PDB file
• For more information about the arguments python emm.py -h