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