[gmx-users] Cobalt in Gromacs

Alexandre Suman de Araujo asaraujo at if.sc.usp.br
Wed Mar 10 18:41:01 CET 2004

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.

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

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