标题: 带正电的体系能量最小化失败 [打印本页] 作者Author: milk_q 时间: 2025-2-24 19:57 标题: 带正电的体系能量最小化失败 体系中有多个NH3+，但没有负电，整体带40+电荷，能量最小化提示：
WARNING 1 [file PPP6-Dex2.top, line 14]:
You are using Ewald electrostatics in a system with net charge. This can
lead to severe artifacts, such as ions moving into regions with low
dielectric, due to the uniform background charge. We suggest to
neutralize your system with counter ions, possibly in combination with a
physiological salt concentration这是怎么回事