29 Aug
2013
29 Aug
'13
2:26 a.m.
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