Thanks for your input Brian.
Rob
> On 27 Oct 2015, at 17:31, Brian Radak <brian.radak.accts.gmail.com> wrote:
>
> 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 Thu Oct 29 2015 - 02:30:03 PDT
