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Re: Restraints dictionary submitted for approval
- To: "Discussion list of the IUCr Committee for the Maintenance of the CIFStandard (COMCIFS)" <comcifs@iucr.org>
- Subject: Re: Restraints dictionary submitted for approval
- From: "Brian H. Toby" <Brian.Toby@ANL.gov>
- Date: Wed, 30 Jun 2010 12:13:55 -0500
- Cc: James Hester <jxh@ansto.gov.au>
- In-Reply-To: <AANLkTim1Y2AfEr1kl_mrOo9t2zgNEE8CA1nQV1p37EDd@mail.gmail.com>
- References: <AANLkTilhCugrzDCGhrpnnuR9Z7c9fIUcR3W6chXSUorz@mail.gmail.com><alpine.BSF.2.00.1006080819240.95970@epsilon.pair.com><AANLkTim1Y2AfEr1kl_mrOo9t2zgNEE8CA1nQV1p37EDd@mail.gmail.com>
I have done such refinements. There are occasions where two different rigid bodies may share an atom. One such project for me was neopentane (CH3)4C which I modeled as 4 CH3C groups sharing a single central C atom. Brian On Jun 29, 2010, at 7:54 PM, James Hester wrote:
******************************************************************** Brian H. Toby, Ph.D. office: 630-252-5488 Senior Physicist/Section Head for Scientific Software Advanced Photon Source 9700 S. Cass Ave, Bldg. 401/B4192 work cell: 630-327-8426 Argonne National Laboratory Argonne, IL 60439-4856 e-mail: brian dot toby at anl dot gov ******************************************************************** "We will restore science to its rightful place, and wield technology's wonders... We will harness the sun and the winds and the soil to fuel our cars and run our factories... All this we can do. All this we will do." |
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- References:
- Restraints dictionary submitted for approval (James Hester)
- Re: Restraints dictionary submitted for approval (Herbert J. Bernstein)
- Re: Restraints dictionary submitted for approval (James Hester)
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