[gmx-users] Re: Re: Ion parameters in OPLS AA force field

[Kathleen Kirchner]

Hello Florian,

I remembered a discussion with the same problem considering parameters 
of Mg2+, here is the link:

http://comments.gmane.org/gmane.science.biology.gromacs.user/45437

The file given here

http://dasher.wustl.edu/ffe/distribution/params/oplsaa.prm

mentions as source of the force field data

"OPLS All-Atom Parameters for Organic Molecules,
Ions, Peptides&  Nucleic Acids, July 2008" as provided
by W. L. Jorgensen, Yale University during June 2009


and consists of a line

atom        641   86    La    "Lanthanum Ion La+3"          57   138.906    0


Probably you can continue your research here.

Best regards and good luck
Kathleen


On 03/21/2012 05:55 AM, gmx-users-request at gromacs.org wrote:
>> Hi Florian,
>> >  
>> >  I believe the ion parameters are the Aaqvist parameters:
>> >  ie
>> >  http://pubs.acs.org/doi/abs/10.1021/j100384a009
>> >  
>> >  Cheers
>> >  
>> >  Tom
> Thank you very much for this first important hint. Unfortunately, there
> parameters of for example La3+, given in GROMACS, are not provided
> unfortunately.
>
> /Flo
>
>> >  
>> >  Dommert Florian wrote:
>>> >  >  Hello,
>>> >  >  
>>> >  >  there are several ion non-bonded ion parameters provided in the OPLS-AA
>>> >  >  files of Gromacs, and the reference from an article Jorgensen et al.
>>> >  >  from 2001. However I was not able to find the corresponding atom types
>>> >  >  in this article and so far also not in any other article of the OPLS-AA
>>> >  >  authors. Does anyone have an idea where these parameters come from ?
>>> >  >  
>>> >  >  /Flo
>>> >  >  
>>> >  >  
>> >  
>> >  -- 
>> >  Dr Thomas Piggot
>> >  University of Southampton, UK.

-- 
Kathleen Kirchner
PhD student
Max Planck Institute for Mathematics in the Sciences
(MPI f. Mathematik in den Naturwissenschaften)
Inselstr. 22-26, D04103 Leipzig
e-mail: kirchner at mis.mpg.de
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