QM and FF scan files

When soft ICs are present among the selected RICs, Fourier-like potential should be employed and energy scans along such coordinates are required. This can be done by activating the $geom key (see section 5.1). In these cases, JOYCE  automatically computes the energy profiles along each of the given coordinates (from the given list of the files containing the QM training information). The energies are printed out in text files, named qmscan.XX.dat (where XX is the number of the scanned soft IC), with the following format:

#  coordinate   DE (kJ/mol)
      0.000         24.0431
     30.000         14.0819
     60.000          3.9559
     90.000          8.0613
    120.000         14.4950
    150.000          6.8780
    180.000          0.0011
 
In the above framed sample file the scanned RIC (a dihedral angle in this case) is reported in the first column, whereas in the second column is printed the difference ($\Delta E$ in kJ/mol) between the energy of the scanned geometry and the absolute energy minimum (taken from the QM optimized geometry indicated in the $equil keyword).

Additionally, if the scan keyword is activated in the input file (see section 5.1), an energy profile scan, along the same RIC scanned with QM methods, will be performed by JOYCE with the optimized FF. The results is printed into a text file, easily plotted by any graphic software, whose format is reported in the following.

# RESULTS OF JOYCE SCAN
#  38  C1-C2-C2-C1     -180.000  180.000
#  first  row =C1-C2-C2-C1    
    -180.000       -0.0308
    -179.000       -0.0216
    -178.000        0.0061
    -177.000        0.0521
    -176.000        0.1165
    -175.000        0.1989
             [...]
     175.000        0.1989
     176.000        0.1165
     177.000        0.0521
     178.000        0.0061
     179.000       -0.0216
     180.000       -0.0308
 
To check how the parameterized FF performs along such energy profiles, the QM and FF scans can be compared by plotting them into the same graph, as discussed in the following sections.