| | 1 | = Format conversion = |
| | 2 | |
| | 3 | Usually, for file conversion [http://www.openbabel.org/ OpenBabel] can be used. However, molecuilder is also capable of converting the following number of formats into one another: |
| | 4 | * [http://www.mpqc.org/ MPQC]'s .in |
| | 5 | * PCP's .conf |
| | 6 | * [http://www.tremolo-x.de/ TREMOLO-X]'s .data |
| | 7 | * standard [http://www.pdb.org/pdb/static.do?p=file_formats/pdb/index.html PDB] |
| | 8 | * standard [http://en.wikipedia.org/wiki/XYZ_file_format XYZ] |
| | 9 | |
| | 10 | The advantage is mostly with TREMOLO-X. Molecuilder can also parse its ''.potentials'' file and hence treat atoms correctly despite arbitrary naming. |
| | 11 | |
| | 12 | The howto is simple: We parse in the input format and specify the desired output format: E.g. |
| | 13 | {{{ |
| | 14 | molecuilder -i <input file> -o xyz |
| | 15 | }}} |
| | 16 | 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'''. |
