wiki:FormatConversion

Version 1 (modified by FrederikHeber, 14 years ago) ( diff )

first version

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:

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.

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