Fig. 1From: QligFEP: an automated workflow for small molecule free energy calculations in QGeneral workflow of the QligFEP API, which consists of three preparation steps and one analysis module. The user only needs to provide .pdb coordinate files for the first two steps, from where parameter and library files are generated to perform the FEP calculations. Currently, the CHARMM, AMBER and OPLS forcefields are supportedBack to article page