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Charmm c40b1 g09 interface qm/mm script
#36283 03/08/17 12:37 PM
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J
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J
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Good mornings,

Recently I compiled charmm with g09 interface to attempt qm/mm simulation. I have looked in the QM/MM section and in the script sections and there is no example scripts for this interface.

Can someone provide an example script for qm/mm using gaussian?
what is the syntax to define the QM region?

Thank you so much Kind Regards,

Re: Charmm c40b1 g09 interface qm/mm script
jacquez88 #36284 03/08/17 02:50 PM
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I don't know where you looked (QM/MM section?), but the g09.doc file should be helpful, and there is at least one testcase that uses g09 in charmm/test/cquantumtest.


Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden
Re: Charmm c40b1 g09 interface qm/mm script
jacquez88 #36285 03/08/17 11:09 PM
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More of the CHARMM details are given in qmmm.doc


Rick Venable
computational chemist

Re: Charmm c40b1 g09 interface qm/mm script
jacquez88 #36286 03/09/17 03:33 PM
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Thank you so much for your replies. I figured out the scripting with the alanine example. I didnt checked the actual software for the examples, I just looked in the forum!

Kind Regards,


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