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#36283 - 03/08/17 07:37 AM Charmm c40b1 g09 interface qm/mm script
jacquez88 Offline
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Registered: 03/06/17
Posts: 2
Loc: St Vincent & the grenadines
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,

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#36284 - 03/08/17 09:50 AM Re: Charmm c40b1 g09 interface qm/mm script [Re: jacquez88]
lennart Online   content

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Registered: 09/25/03
Posts: 4622
Loc: ~ 59N, 15E
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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#36285 - 03/08/17 06:09 PM Re: Charmm c40b1 g09 interface qm/mm script [Re: jacquez88]
rmv Online   content

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Registered: 09/17/03
Posts: 8097
Loc: 39 03 48 N, 77 06 54 W
More of the CHARMM details are given in qmmm.doc
_________________________
Rick Venable
computational chemist


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#36286 - 03/09/17 10:33 AM Re: Charmm c40b1 g09 interface qm/mm script [Re: jacquez88]
jacquez88 Offline
Forum Member

Registered: 03/06/17
Posts: 2
Loc: St Vincent & the grenadines
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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