Charmm c40b1 g09 interface qm/mm script

Posted by: jacquez88

Charmm c40b1 g09 interface qm/mm script - 03/08/17 07:37 AM

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,
Posted by: lennart

Re: Charmm c40b1 g09 interface qm/mm script - 03/08/17 09:50 AM

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.
Posted by: rmv

Re: Charmm c40b1 g09 interface qm/mm script - 03/08/17 06:09 PM

More of the CHARMM details are given in qmmm.doc
Posted by: jacquez88

Re: Charmm c40b1 g09 interface qm/mm script - 03/09/17 10:33 AM

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,