Thanks for the info!
2009/4/22 FyD <fyd.q4md-forcefieldtools.org>
> Hi Neha,
>
> I tried using the same parameters for sulphate but my paper got
>> rejected saying these parameters are too old. The reviewers introduced
>> me to new parameters which others have referred from Lan Jin thesis,
>> University of edinburgh. There is no ppublication out there about the
>> parameters, but you might contact Dusan Uhrin at university of
>> edinburgh. These parameters can be used with amber or glycam
>> forcefields.
>>
>
> ok thanks for letting us know...
>
> regards, Francois
>
>
> I am trying to find parameters for the sulfate ion in Amber. I have only
>>>> found the parameter set of Huige & Altona (1995) for this ion, however,
>>>> only
>>>> the bond and angle parameters are stated.
>>>>
>>>
>>> Yes, you are right; these are the parameters used for this ion.
>>>
>>> I am not sure what nonbonded
>>>> parameters they use. Would it be okay to use
>>>>
>>>> OS 1.6837 0.1700 OPLS ether
>>>> S 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3
>>>> FEP's
>>>>
>>>
>>> Yes
>>>
>>> from parm99? Alternatively, is anybody aware of any other sulfate ion
>>>> parameter sets?
>>>>
>>>
>>> I do not think so.
>>>
>>> regards, Francois
>>>
>>>
>>>
>>> _______________________________________________
>>> AMBER mailing list
>>> AMBER.ambermd.org
>>> http://lists.ambermd.org/mailman/listinfo/amber
>>>
>>>
>>
>>
>> --
>> Regards,
>> Neha Gandhi,
>> School of Biomedical Sciences,
>> Curtin University of Technology,
>> GPO Box U1987 Perth,
>> Western Australia 6845
>>
>>
>>
>
>
> F.-Y. Dupradeau
> ---
> http://q4md-forcefieldtools.org/FyD/
>
>
>
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>
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Received on Wed May 20 2009 - 12:25:20 PDT
