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Date: Thu, 3 Aug 1995 04:24:40 -0400
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From: hong at indro.chem.umu.se (Qian Hong)
To: Multiple recipients of list <xplor-l at msi.com>
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Hello XPLOR users:
I am using xplor to do structure calculation and refinement.
My data is from NMR. I used the protocol supplied by xplor,
like dg_sub_embeded.inp, dgsa.inp, refine.inp.
The problem is at the final stage it still has a lot of distance
violations, but these violation do not always consistently involve
the same atom. I don't think it is a real distance violation.
I try to raise tempature, some of them dispear, but not all.
It seems I have some kind of local mini problem, because
in some structure files violation appear in a small helix piece,
in others voliation may appear in other place and also when I
comment out these distances, do calc. again, it shows no violation
but sucessful ratio is low, I mean I do ten structure calc, only get
one or two has no violation.
What shall I do in this case? Any comments will be appreciated.
Hong Qian
Dept. of Organic Chemistry
Umea Univ., S- 901 87
Sweden
Email hong at indro.chem.umu.se
Fax: 46-90-138885
