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Joined: Mar 2017
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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,

Joined: Sep 2003
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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
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More of the CHARMM details are given in qmmm.doc


Rick Venable
computational chemist

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J
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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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