标题: 粗粒化过程中遇到的问题 [打印本页] 作者Author: xiaojiao228 时间: 2020-9-23 10:32 标题: 粗粒化过程中遇到的问题 在使用MS构建粗粒化分子时，对已经画好的分子构建了Bead Typing文件之后，构建粗粒化分子时遇到错误：
The document could not be coarse-grained because it contains atoms that cannot be matched to beads using the defined matching criteria.
Would you like to select these atoms?
说是有一些原子不符合预设的要求，在官方的Help文件中，对此的解释为：
[size=14.6667px]This could be as a result of the order in which patterns are matched from a Pattern document - atoms matched using the first row, for example, are not available for matching by the second. For polymers it is important that terminal patterns are matched before chain groups. You may be able to rectify the problem by changing the order of the rows in the pattern document. If this occurred when creating or updating the typing document, it will be updated with those bead types that were found. If it occurred during creation of a coarse grain document, the task will fail and no new coarse grained document will be created.
[size=14.6667px]尝试调整了生成的珠子类型顺序，依然无法构建粗粒化分子，该如何解决呢？
[size=14.6667px]另外，对已经画好的分子，构建粗粒化分子，是随意选择原子构建 还是有一定的逻辑和规则呢？ MS的defined matching criteria是什么啊？
感谢各位