[gmx-users] Cobalt in Gromacs

[Alexandre Suman de Araujo]

Anthony Ivetac wrote:

> Thanks for the link.
>
> How can I determine exactly which parameters I would need to gather for
> a transition metal like Cobalt and which file for my force-field would I
> need to add them to?
>
> Tony
>
>
>>> I am interested in running some Gromacs simulations on systems
>>> containing Cobalt. Has anyone ever managed to obtain force-field
>>> parameters for Cobalt, and implemented them in Gromacs?
>>>
>
>> Hi
>> Look at this:http://www.chem.colostate.edu/mmac/uff.html
>> It?s very good.
>> []?s
>
>
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The parameters are in the papers listed on the site. The 
parameters(Lennard-Jones and Charge) need to be added to your 
ffxxxxnb.itp, where xxxx is oplsaa or gmx, depends of which force field 
did you chose.
Ok?

-- 
Alexandre Suman de Araujo
asaraujo at if.sc.usp.br
UIN: 6194055
IFSC - USP - Sa~o Carlos - Brasil