[phenixbb] a question on NAG-ASN cif file
Nigel Moriarty
nwmoriarty at lbl.gov
Thu Aug 29 11:17:49 PDT 2013
This file works.
On Wed, Aug 28, 2013 at 7:26 PM, <fn1 at rice.edu> wrote:
> Hi Nigel,
>
> I tried your nag_asn.cif file. I did not include hydrogen in the
> refinement, so i always get the error message that NAG-ASN could not be
> applied. So i remark the angle definition that contains hydrogen and the
> same for the plane definition, as follows,
>
> #NAG-ASN 1 C1 2 ND2 2 HD2 119.000 3.000
> #NAG-ASN plane1 2 HD21 .020
>
> by doing this, the program could run through. However, when i check the
> geometry output .geo file, only the added plane information is seen, no
> chirality of C1 in NAG is seen. Did i do something wrong?
> Thank you!
> Fengyun
>
>
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--
Nigel W. Moriarty
Building 64R0246B, Physical Biosciences Division
Lawrence Berkeley National Laboratory
Berkeley, CA 94720-8235
Phone : 510-486-5709 Email : NWMoriarty at LBL.gov
Fax : 510-486-5909 Web : CCI.LBL.gov
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