Input files

There are three types of input files required to run a JOYCE parameterization on a molecular target T, namely:

a)

the main JOYCE  input file, usually named joyce.$<$label$>$.inp, where $label$ is usually the name of T. All the parameterization details and paths to the auxiliary input files are contained herein (all details are given in Section 5.1);

b)

the QM database (see Sections 3.3 and 5.2), that is a single file, when only one optimized structure is considered, or a collection of QM outputs, when torsional scans are taken into account;

c)

the topology file, $<$label$>$.stepN.top, which contains a list of the employed ICs and their associated model potential functions (see Section 5.3);