Dear Accelrys Community,

For those who use the Polymorph module, you may have come by this problem before, but I'd like to be certain before I write it off as dead...

Let's say you have a crystal where Z (the number of molecules in a unit cell) is equal to 4 and Z' (molecules in asymmetric unit) is equal to 1.  If you input one molecule, you cannot calculate the correct structure.  If you input two molecules, you may be starting with the wrong conformation.  In this case, would there be anyway to have a variable Z' (would be similar to having two separate motion groups undergoing Packing together) so, when the Packing step is running, it will find the lowest conformation that can result in either Z'=1 or Z'=2 (or more)?  Are there any controls on setting Z/Z'?  Or is this a situation where you would have to optimize the conformation between two molecules first and then submit the result to Polymorph.

Let me know if I should clarify anything.

As always, thank you for your help.

Best,

Mike