标题: 平衡电荷步骤报错 [打印本页] 作者Author: ZihanJin 时间: 2025-4-23 15:03 标题: 平衡电荷步骤报错 各位老师好，请问在运行平衡电荷步骤时遇到下面的报错应该怎么解决，试了增大盒子无法解决，不知道还有什么办法了，麻烦老师指导一下。
Reading file ions.tpr, VERSION 2020.6-MODIFIED (single precision)
Reading file ions.tpr, VERSION 2020.6-MODIFIED (single precision)
Will try to add 41 NA ions and 0 CL ions.
Select a continuous group of solvent molecules
Group 0 ( System) has 353905 elements
Group 1 ( Protein) has 21352 elements
Group 2 ( Protein-H) has 10687 elements
Group 3 ( C-alpha) has 1307 elements
Group 4 ( Backbone) has 3921 elements
Group 5 ( MainChain) has 5229 elements
Group 6 ( MainChain+Cb) has 6478 elements
Group 7 ( MainChain+H) has 6489 elements
Group 8 ( SideChain) has 14863 elements
Group 9 ( SideChain-H) has 5458 elements
Group 10 ( Prot-Masses) has 21352 elements
Group 11 ( non-Protein) has 332553 elements
Group 12 ( RNA) has 1440 elements
Group 13 ( MOL) has 666 elements
Group 14 ( Other) has 666 elements
Group 15 ( MOL) has 666 elements
Group 16 ( Water) has 330447 elements
Group 17 ( SOL) has 330447 elements
Group 18 ( non-Water) has 23458 elements
Select a group: 15
Selected 15: 'MOL'
Number of (666-atomic) solvent molecules: 1
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
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