s**********r
发帖数: 16 | 1 Hi
I am comparing Radius gyration of dendrimer from SAXS and from molecular
modeling.
They are different by 20%. Is that normal?
Any input is highly appreciated,
thanks, |
l*******g
发帖数: 82 | 2 应该没啥问题把
Rg和溶剂关系很大，模拟的时候能够把溶剂精确考虑吗？
【在 s**********r 的大作中提到】
: Hi
: I am comparing Radius gyration of dendrimer from SAXS and from molecular
: modeling.
: They are different by 20%. Is that normal?
: Any input is highly appreciated,
: thanks,
|
z******5
发帖数: 38 | 3 差别是应有的。x-ray 测的是电子密度。
我猜应是小于分子模拟的结果。
你是用Guinier plot 得到的Rg吗?
【在 s**********r 的大作中提到】
: Hi
: I am comparing Radius gyration of dendrimer from SAXS and from molecular
: modeling.
: They are different by 20%. Is that normal?
: Any input is highly appreciated,
: thanks,
|
s**********r
发帖数: 16 | 4 哇，厉害。
Rg from SAXS is after Guinier plot.
why it should be smaller than Rg from molecular modeling?
(Rg from molecular modeling is after full solvent equilibration.)
I know one explanation is that Guinier plot assumes sphere shape, which
makes the result smaller,
what is your explanation?
thanks again,
【在 z******5 的大作中提到】
: 差别是应有的。x-ray 测的是电子密度。
: 我猜应是小于分子模拟的结果。
: 你是用Guinier plot 得到的Rg吗?
|
l*******g
发帖数: 82 | 5 Guinier plot 只用一点数据了
如果你的分子是monodisperse 的话，根据模拟出来的分子形状去fit整个SAXS曲线，结
果怎么样呢？
我觉得20%不算什么问题，而且是实验数据和模拟数据比
上面的前辈说说呢
【在 s**********r 的大作中提到】
: 哇，厉害。
: Rg from SAXS is after Guinier plot.
: why it should be smaller than Rg from molecular modeling?
: (Rg from molecular modeling is after full solvent equilibration.)
: I know one explanation is that Guinier plot assumes sphere shape, which
: makes the result smaller,
: what is your explanation?
: thanks again,
|
z******5
发帖数: 38 | 6 好几个因素。
Guinier plot 的条件是 Rg*qmax <1.
dendrimer 在溶液里可能收缩
dendrmer 和溶剂的界面diffuse, x-ray 可能看不到最外面的层。
【在 s**********r 的大作中提到】
: 哇，厉害。
: Rg from SAXS is after Guinier plot.
: why it should be smaller than Rg from molecular modeling?
: (Rg from molecular modeling is after full solvent equilibration.)
: I know one explanation is that Guinier plot assumes sphere shape, which
: makes the result smaller,
: what is your explanation?
: thanks again,
|
l*******g
发帖数: 82 | 7 恩
有道理
【在 z******5 的大作中提到】
: 好几个因素。
: Guinier plot 的条件是 Rg*qmax <1.
: dendrimer 在溶液里可能收缩
: dendrmer 和溶剂的界面diffuse, x-ray 可能看不到最外面的层。
|
