Friday, March 12, 2010

My smart converter

My msc program ( has been further improved and can now transform the vibrational frequencies from an ADF output into a PDB file that can be read by iMol and PyMol.

Moreover, it now writes the ZMAT part of the input for CFOUR, which is very critical with spaces etc. E.g. " H" is not the same as "H ". In the era of Science 2.0, this is more like Science 0.1 and should be adapted MTSAP (more than soon as possible).

Returning to MSC, there are now two versions available for download, one for Linux (64-bit) and one for Apple (Snow Leopard).

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