I believe that, for QM-MM interactions in AMBER you are pretty much
limited to the LJ terms in your prmtop (which will depend on your system
construction in leap) and whatever electrostatics method is available in
the QM program. If you'd like, you can implement system specific
interactions by using ParmEd.
For methods implemented in SQM you have a few other options, but almost
all of them are largely experimental and not at all widely used.
However, these should be well documented in the manual (I'm mostly
thinking of MM* and QXD).
Regards,
Brian
On 10/27/2015 12:09 PM, Robert Arbon wrote:
> Hi,
>
> I’m new to Amber and would like to know whether the following is even possible: A QM-MM calculation with H2 (molecular hydrogen) in the QM region and water and other ions in the MM region.
>
> If it is possible how do I work out what forcefield parameters Amber is using?
>
> I realise this is not what Amber is meant for but I’m just trying to check some calculations of my own.
>
> Many thanks,
>
> Rob
>
>
>
>
>
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--
Brian Radak
Postdoctoral Scholar
Gordon Center for Integrative Science, W323A
Department of Biochemistry & Molecular Biology
University of Chicago
929 E. 57th St.
Chicago, IL 60637-1454
Tel: 773/834-2812
email: radak.uchicago.edu
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Received on Tue Oct 27 2015 - 11:00:03 PDT
