UNIFAC, UNIF-LBY, UNIF-DMD内的基团
本帖最后由 wx_G8V88383 于 2017-8-10 19:15 编辑模拟中出现以下错误：
* WARNING IN PHYSICAL PROPERTY SYSTEM
FUNCTIONAL GROUP GENERATION FOR THE UNIFAC METHOD CANNOT BE COMPLETED
FOR COMPONENT S-SEG.THE FOLLOWING ATOMS WERE NOT MATCHED:
S 1S 2S 3S 4S 5S 6
S 7S 8
* WARNING IN PHYSICAL PROPERTY SYSTEM
FUNCTIONAL GROUP GENERATION FOR THE UNIF-LBY METHOD CANNOT BE COMPLETED
FOR COMPONENT S-SEG.THE FOLLOWING ATOMS WERE NOT MATCHED:
S 1S 2S 3S 4S 5S 6
S 7S 8
* WARNING IN PHYSICAL PROPERTY SYSTEM
FUNCTIONAL GROUP GENERATION FOR THE UNIF-DMD METHOD CANNOT BE COMPLETED
FOR COMPONENT S-SEG.THE FOLLOWING ATOMS WERE NOT MATCHED:
S 1S 2S 3S 4S 5S 6
S 7S 8
* WARNING IN PHYSICAL PROPERTY SYSTEM
FUNCTIONAL GROUP GENERATION FOR THE UNIF-R4 METHOD CANNOT BE COMPLETED
FOR COMPONENT S-SEG.THE FOLLOWING ATOMS WERE NOT MATCHED:
S 1S 2S 3S 4S 5S 6
S 7S 8
* WARNING IN PHYSICAL PROPERTY SYSTEM
FUNCTIONAL GROUP GENERATION FOR THE REICHENB METHOD CANNOT BE COMPLETED
FOR COMPONENT S-SEG.THE FOLLOWING ATOMS WERE NOT MATCHED:
S 1S 2S 3S 4S 5S 6
S 7S 8
在Properties/Componets/Molecular Structure/Functional Group/Method 中可以找到这些方法，但是很遗憾，其中的基团看不太懂。
举几个例子：
UNIF-R4, Group number 为1000的>C<是什么意思
已解决！ 每个基团都有个代号，至于是啥意思，查看帮助或者相关的文献就可以了 imeagor 发表于 2017-6-10 08:49
每个基团都有个代号，至于是啥意思，查看帮助或者相关的文献就可以了
已解决~拜谢敬上~ >C<表示一个碳原子和四个单键 前辈您好，我在做硫分子以及多硫化氢aspen物性模拟的时候也碰到了和您在17年6.9一样的warning，请问您最后是如何解决的，小弟拜谢
- 本文出自马后炮化工论坛，原文地址：https://meng.horse/thread-168272-1-1.html 我也遇到这个问题了，感觉可能是在分子式那儿基团选的有问题，我动了动基团就没有警告了，可以试一下 Zzz牧之 发表于 2022-9-28 18:29
我也遇到这个问题了，感觉可能是在分子式那儿基团选的有问题，我动了动基团就没有警告了，可以试一下
请问怎么动基团？ Torres2001 发表于 2023-3-7 09:54
请问怎么动基团？
重新选一下合适的基团贡献的方法就可以了
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