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
>>
>>
>>
>> _______________________________________________
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>> 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
---
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Received on Wed May 20 2009 - 12:20:22 PDT
