Format conversion

Usually, for file conversion ​OpenBabel can be used. However, molecuilder is also capable of converting the following number of formats into one another:

• ​MPQC's .in
• PCP's .conf
• ​TREMOLO-X's .data
• standard ​PDB
• standard ​XYZ

The advantage is mostly with TREMOLO-X. Molecuilder can also parse its .potentials file and hence treat atoms correctly despite arbitrary naming.

The howto is simple: We parse in the input format and specify the desired output format: E.g.

molecuilder -i <input file> -o xyz

would store a copy of the input file (its format is recognized by the suffix) in the desired output format, here xyz. Output formats are specified as follows: mpqc, pcp, tremolo, pdb or xyz.