Multiple rigid molecules

[Jeremy Andrews]

Hi all,

I'm currently doing rigid molecular structure prediction and am attempting to place two different molecular species in the same unit cell. I see that CALYPSO has an option for "NumberOfTypeMolecule=" which I would set to two. However I am encountering issues with supplying a MOL file for each molecular species. Does anyone know how to supply structure information for each molecule separately? Any help would be greatly appreciated.

-Jeremy

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[Pengyue gao]

Two molecular structure information should be written in one MOL file.   The number of atoms of two molecular are written in the first line, respectively.  Other structure information are written begin at the second line.