求助 利用 gmx dipoles 得到自相关函数没有足够的帧

寂秋

错误提示如下
Command line:
  gmx dipoles -f md.gro -s md.tpr -c dipcorr.xvg -corr total

Using 5 as mu_max and -1 as the dipole moment.
WARNING: EpsilonRF = 0.0, this really means EpsilonRF = infinity
Reading file md.tpr, VERSION 2019.5 (single precision)
Group     0 (         System) has 131700 elements
Group     1 (          Water) has 131620 elements
Group     2 (            SOL) has 131620 elements
Group     3 (      non-Water) has    80 elements
Group     4 (            Ion) has    80 elements
Group     5 (              K) has    40 elements
Group     6 (             Cl) has    40 elements
Group     7 ( Water_and_ions) has 131700 elements
Select a group: 0
Selected 0: 'System'
There are 32985 molecules in the selection
There are 80 charged molecules in the selection,
will subtract their charge at their center of mass
Reading frames from gro file 'Potassium chloride solution in water', 131700 atoms.
Last frame          0 time    0.000
Average volume over run is 1086.77
Not enough frames for autocorrelation
有大佬遇到过同样的问题，知道是哪里的问题吗？是参数文件设置需要改动还是怎样

sobereva

这要对轨迹进行统计，怎么能用就含一帧的gro文件当输入

寂秋

sobereva 发表于 2020-5-29 06:50
这要对轨迹进行统计，怎么能用就含一帧的gro文件当输入

感谢sob老师，用trr文件解决这个问题了