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Joined: Sep 2008
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rssc Offline OP
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I am a new CHARMM user and I am trying to simulate organic molecular crystals.

I have tried to use the CHARMM's "crystal module" to build a supercell; but I have not been successful.

So far, I have been able to generate a unit cell (4 molecules) from its asymmetric unit cell; but I would like to have a supercell containing 32 molecules (i.e., a*2; b*2; c*2).

I have also checked the CHARMM's online forums; but I did not find a clear solution to my problem. The closest answer to my problem is this:

http://www.charmm.org/ubbthread/showthreaded.php?Number=9911

Would it be possible for you to provide with some hints on how to create a supercell in CHARMM with the aid of the "crystal module"?

Thanks,

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rmv Online Content
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Once you create a proper unit cell, you should be able to expand it via the DUPLICATE option of GENERate, and COOR DUPL followed by COOR TRANslate. Other than making sure to increase A, B, and/or C (e.g. 2x), the CRYStal commands don't play much of a role in the expansion.


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