Scripts and datasets to validate implementation of the QUBE forcefield in SOMD
Set of scripts and inputs to validate implementation of the QUBE forcefield in SOMD
sp-SOMDvsSire Test that SOMD and Sire give the same single point energies for FEP inputs
vitual-sites Testing support for off-center sites as virtual sites in SOMD
QUBEinput Test for suport for reading in output of QUBE in SOMD