标题: 求助：能量极小化报错IMPORTANT: This should not happen ........ [打印本页] 作者Author: Battleye 时间: 2023-10-14 15:44 标题: 求助：能量极小化报错IMPORTANT: This should not happen ........ 能量极小化时报错：
Steepest Descents:
Tolerance (Fmax) = 1.00000e+03
Number of steps = 50000
WARNING: Listed nonbonded interaction between particles 3273 and 3280
at distance 2.914 which is larger than the table limit 2.200 nm.
This is likely either a 1,4 interaction, or a listed interaction inside
a smaller molecule you are decoupling during a free energy calculation.
Since interactions at distances beyond the table cannot be computed,
they are skipped until they are inside the table limit again. You will
only see this message once, even if it occurs for several interactions.
IMPORTANT: This should not happen in a stable simulation, so there is
probably something wrong with your system. Only change the table-extension
distance in the mdp file if you are really sure that is the reason.
不知道如何解决，参数设置都是默认，检查了一下文件没发现问题，求大佬帮助！谢谢！ 作者Author: 天田甜恬 时间: 3 day ago
请问问题解决了吗