<div dir="ltr">This file works.</div><div class="gmail_extra"><br><br><div class="gmail_quote">On Wed, Aug 28, 2013 at 7:26 PM, <span dir="ltr"><<a href="mailto:fn1@rice.edu" target="_blank">fn1@rice.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi Nigel,<br>
<br>
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,<br>
<br>
#NAG-ASN 1 C1 2 ND2 2 HD2 119.000 3.000<br>
#NAG-ASN plane1 2 HD21 .020<br>
<br>
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?<br>
Thank you!<br>
Fengyun<br>
<br>
<br>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br>Nigel W. Moriarty<br>Building 64R0246B, Physical Biosciences Division<br>Lawrence Berkeley National Laboratory<br>Berkeley, CA 94720-8235<br>Phone : 510-486-5709 Email : NWMoriarty@LBL.gov<br>
Fax : 510-486-5909 Web : <a href="http://CCI.LBL.gov">CCI.LBL.gov</a>
</div>