AMBER Archive (2009)

Subject: Re: [AMBER] DFT SK parameter for P atom

From: Qizhi Cui (Qizhi.Cui_at_bri.nrc.ca)
Date: Mon Feb 02 2009 - 15:37:41 CST

Hi Adrian,

Thank you very much! I will contact Darrin York.

Qizhi

Adrian Roitberg wrote:
> Hi,
> I am afraid that if it is not in the dataset at dftb.org, then it is
> not supported.
>
> There is a small chance that Darrin York's group at the university of
> Minnesota has developed a set of parameters for P, please contact him
> directly.
>
> Adrian
>
>
> Qizhi Cui wrote:
>> Hello,
>>
>> I am using AMBER10 to run QM/MM simulation. I would like to use DFTB
>> theory and our system contains phosphate atom (P). We have downloaded
>> DFTB SK parameter files (mio-0-1) from www.dftb.org. But we cannot
>> find the parameter file for P atom. Does the current DFTB support P
>> atom? If so, where to get the SK parameter?
>>
>> Thanks,
>> Qizhi
>>
>> _______________________________________________
>> AMBER mailing list
>> AMBER_at_ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
>>
>

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