标题: 二聚物链拓扑文件非整数电荷报错问题 [打印本页] 作者Author: 十四~ 时间: 2025-11-28 20:59 标题: 二聚物链拓扑文件非整数电荷报错问题 力场为gromacs自带的OPLS_AA/L,电荷类型1.2xCM5，用Marvin JS生成的结构，聚合物链所有分子电荷的和为-47.53，不为整数，请问是什么问题，应该如何解决？
NOTE 1 [file topol.top, line 23]:
System has non-zero total charge: -47.530001
Total charge should normally be an integer. See http://www.gromacs.org/Documentation/Floating_Point_Arithmetic
for discussion on how close it should be to an integer.