想模拟一下四丁基溴化铵+甘油的密度,力场为GAFF,先对阳离子部分进行了优化(初始结构不优化也出现了报错),输入文件如下;然后用优化后的结构使用packmol构建盒子和拓扑文件,最小化时出现如下报错,请问应该怎么解决呢?(之前模拟的氯化胆碱+甘油体系是成功的,也计算了RESP电荷)
WARNING: Listed nonbonded interaction between particles 10805 and 10811
at distance 38628.598 which is larger than the table limit 2.000 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.