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北京石油化工学院2026年研究生招生接收调剂公告
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xglegl

木虫 (正式写手)

[交流] ISOR 的作用

谁知道ISOR 的作用的作用啊 在什么情况下用这个啊?
Most readers will have no idea what ISOR means.  Please explain how you
treated  the parameters of your structural model.
这个怎么回答呢? 在解析过程中用了ISOR 0.001 C1 C2 C3 C4  O13 O9 O4
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xi2004

至尊木虫 (职业作家)

★ ★ ★ ★ ★ ★
xglegl(金币+5,VIP+0): 5-4 18:55
paopaomeng(金币+1,VIP+0):谢谢交流 5-4 19:28
残酷
好用词.


以下抄自说明书

1.
Isolated (e.g. solvent water) atoms may be restrained to be approximately isotropic, e.g. to
prevent them going 'non-positive-definite'; this is a rough approximation and so should be
applied as a 'soft' restraint with a large esd (ISOR).  

2. ISOR 0.1 O_201 > LAST   ! Approximate isotropic restraints for waters;
                        ! ignored for isotropic

3.

ISOR  s[0.1]  st[0.2]  atomnames
The named atoms are
restrained with effective standard deviation s so that their U
ij
components approximate to isotropic behavior; however the corresponding isotropic U is free
to vary. ISOR is often applied, perhaps together with SIMU, to allow anisotropic refinement of
large organic molecules when the data are not adequate for unrestrained refinement of all the
U ; in particular ISOR can be applied to solvent water for which DELU and SIMU are
ij
inappropriate. ISOR should in general be applied as a weak restraint, i.e. with relatively large
sigmas, for the reasons discussed above (see SIMU); however it is also useful for preventing
individual  atoms from becoming 'non-positive-definite'.  However it should not be used
indiscriminately for this purpose without investigating whether there are reasons (e.g.
disorder, wrong scattering factor type etc.) for the atom going n.p.d. If (according to the
connectivity table, i.e. ignoring attached hydrogens) the atom is terminal (or makes no bonds),
st is used instead as the esd. If s but not st is specified, st is set to twice s.  If no atoms are
given, all non-hydrogen atoms are understood. SFAC element names may also be referenced,
preceded by '$'. s or st may be set to zero to switch offthe appropriate restraints. ISOR without
atom names (or ISOR_* if residues are used) applies this restraint to all non-hydrogen atoms.
Note also the use of the keyword 'LAST' to indicate the last atom in the .ins file; an anisotropic
refinement of a macromolecule will often include:
ISOR 0.1 O_201 > LAST
assuming that the solvent water starts with O_201 and continues until the end of the atom list.
ISOR should in general be given a much larger esd (and hence lower weight) than DELU;
whereas there is good evidence that DELU restraints should hold accurately for  most
covalently bonded systems, ISOR (and SIMU) are only rough approximations to reality.
xi2004-emuch@163.com
4楼2009-05-04 17:58:11
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zhaoyangqufu

至尊木虫 (知名作家)


paopaomeng(金币+1,VIP+0):谢谢交流 5-4 10:58
编辑问你为啥用isor。
2楼2009-05-04 10:05:43
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rfdmwxc

禁虫 (正式写手)

ISOR 0.001 C1 C2 C3 C4 O13 O9 O4

限制参数残酷了
3楼2009-05-04 17:48:28
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lizuoxi

金虫 (正式写手)


waiy2001(金币+1,VIP+0):谢谢 5-4 22:01
引用回帖:
Originally posted by xglegl at 2009-5-4 09:41:
谁知道ISOR 的作用的作用啊 在什么情况下用这个啊?
Most readers will have no idea what ISOR means.  Please explain how you
treated  the parameters of your structural model.
这个怎么回答呢? 在解 ...

ISOR 0.001 C1 C2 C3 C4  O13 O9 O4
0.001用得太狠了。
建议用simu
5楼2009-05-04 20:02:51
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xglegl

木虫 (正式写手)

这个是老师解的 我只是负责写而已
6楼2009-05-05 10:32:11
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xglegl

木虫 (正式写手)

对了 那个SIMU 是怎么用的哦?能举个例子吗?
7楼2009-05-05 11:07:00
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paopaomeng

铁杆木虫 (著名写手)

simu 0.02 0.04 3.8 $O
经历了“删除门”,有点晕!
8楼2009-05-05 12:16:54
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xglegl

木虫 (正式写手)

这些数字的具体还以是什么?是不是还得喝DELU一起用啊 又是怎么用的呢?谢谢指教啊
9楼2009-05-05 14:42:59
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lizuoxi

金虫 (正式写手)

引用回帖:
Originally posted by xglegl at 2009-5-5 14:42:
这些数字的具体还以是什么?是不是还得喝DELU一起用啊 又是怎么用的呢?谢谢指教啊

不一定要delu,那是刚性限制
10楼2009-05-05 15:14:24
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