a question on NAG-ASN cif file
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
This file works.
On Wed, Aug 28, 2013 at 7:26 PM,
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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