AMBER Archive (2009)

Subject: Re: [AMBER] Amber Sulfate Ion Parameters

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• In reply to: Gary Clark: "[AMBER] Amber Sulfate Ion Parameters"
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Dear Gary,

> 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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• Previous message: Vikas Sharma: "Re: [AMBER] help regarding step size"
• In reply to: Gary Clark: "[AMBER] Amber Sulfate Ion Parameters"
• Next in thread: FyD: "Re: [AMBER] Amber Sulfate Ion Parameters"
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