[gmx-users] add Mn in itp file

[andrea]

Hi,

have look here in the supp mat. of this paper:

http://onlinelibrary.wiley.com/doi/10.1002/anie.201202032/abstract

Mn2+ for OPLS ff in case you needed it

best

and

On 22/10/2014 16:13, Justin Lemkul wrote:
>
>
> On 10/22/14 5:09 AM, yaser wrote:
>> hi
>>
>> i tried add Mn in .itp file but its need some information such as 
>> sigma and epsilon and i search for find this but i cant find this 
>> parameters .anyone knows any things about how can i add Mn in .itp 
>> file and if you know any tutorials articles about add ions .
>>
>
> Parameters compatible with the AMBER force fields (and the associated 
> reference) can be found at 
> http://www.pharmacy.manchester.ac.uk/bryce/amber.
>
> -Justin
>

-- 
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Andrea Spitaleri PhD
Principal Investigator AIRC
D3 - Drug Discovery & Development
Istituto Italiano di Tecnologia
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