Editing NEEMP:files (section)

=CHG file=

Each record (charges for one molecule) in the '''CHG''' file consists of 3 parts. First line is the name of the molecule (it must be the same as in the '''SDF''' file to pair the charges to the structural information), second line contains number of atoms N and then N lines for each atom with its charges:

<pre>
My dummy molecule name
5
     1  C   -0.921539
     2  H   -0.507788
     3  H   -0.565167
     4  H   -0.200822
     5  H    0.110252

</pre>

Note that only the third column (the actual charge) is read, the first two are silently ignored. This implies that the order of the atoms in the structure and charge records must be the same to get a perfect pairing.

Every other record is separated from the previous one by a blank line.