身不由己 发表于 2018-12-13 11:39:26

采用Discover优化结构找不到相应参数

我采用Discover模块优化糖分子时总是出现以下内容，compass，pcff，cvff力场都试过了，还是出现以下提示：
Error: Energy expression: cannot find parameters for bond: H1(ag_m)-C1(ag_m)
Error: Energy expression: cannot find parameters for bond: C1(ag_m)-O1(ag_m)
Error: Energy expression: cannot find parameters for bond: C1(ag_m)-H3(ag_m)
Error: Energy expression: cannot find parameters for bond: C1(ag_m)-C3(ag_m)
Error: Energy expression: cannot find parameters for bond: O1(ag_m)-C2(ag_m)
Error: Energy expression: cannot find parameters for bond: C2(ag_m)-H2(ag_m)
Error: Energy expression: cannot find parameters for bond: C2(ag_m)-C12(ag_m)
Error: Energy expression: cannot find parameters for bond: C2(ag_m)-C5(ag_m)
Error: Energy expression: cannot find parameters for bond: C3(ag_m)-H4(ag_m)
Error: Energy expression: cannot find parameters for bond: C3(ag_m)-C4(ag_m)
Error: Energy expression: cannot find parameters for bond: C3(ag_m)-N1(ag_m)
Error: Energy expression: cannot find parameters for bond: N1(ag_m)-H5(ag_m)
Error: Energy expression: cannot find parameters for bond: N1(ag_m)-S3(ag_m)
Error: Energy expression: cannot find parameters for bond: C4(ag_m)-H6(ag_m)
Error: Energy expression: cannot find parameters for bond: C4(ag_m)-C5(ag_m)
Error: Energy expression: cannot find parameters for bond: C4(ag_m)-O2(ag_m)
Error: Energy expression: cannot find parameters for bond: O2(ag_m)-H7(ag_m)
Error: Energy expression: cannot find parameters for bond: C5(ag_m)-O12(ag_m)
Error: Energy expression: cannot find parameters for bond: C5(ag_m)-O3(ag_m)
Error: Energy expression: cannot find parameters for bond: O3(ag_m)-C6(ag_m)
Error: Energy expression: cannot find parameters for bond: C6(ag_m)-C8(ag_m)
Error: Energy expression: cannot find parameters for bond: C6(ag_m)-O4(ag_m)
Error: Energy expression: cannot find parameters for bond: C6(ag_m)-H12(ag_m)
想问下有没有哪位大侠遇到过这种情况？最终怎么解决的啊？现在卡到这里了，很是郁闷啊，急需帮助！

花尽千霜默 发表于 2018-12-13 11:39:44

你是在什么条件下优化的？单纯的糖分子？发图

身不由己 发表于 2018-12-13 11:39:51

谢谢，刚看到回复，图片我发上去了，是糖胺聚糖的一个结构单元，优化结构总是失败！

身不由己 发表于 2018-12-13 11:40:16

谢谢，结构我发上来了，麻烦帮我看下

浮生若梦 发表于 2018-12-13 11:40:19

元素的名称与力场文件中的无法对应，好像是

身不由己 发表于 2018-12-13 11:47:42

:L:L:L:L:L
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