标题: mmpbsa.py 计算nmode熵的问题 [打印本页] 作者Author: lily49 时间: 2021-4-9 16:55 标题: mmpbsa.py 计算nmode熵的问题 用mmpbsa.py 计算nmode熵，给了这样的报错：
Line minimizer aborted: rounding error
Line minimizer aborted: rounding error
Line minimizer aborted: step at upper bound 0.07481203
Line minimizer aborted: rounding error
Line minimizer aborted: step at lower bound 1e-20
Line minimizer aborted: step at upper bound 0.011563772
Line minimizer aborted: step at lower bound 1e-20
Line minimizer aborted: rounding error
Line minimizer aborted: rounding error
Line minimizer aborted: rounding error
Line minimizer aborted: rounding error
Line minimizer aborted: rounding error
Line minimizer aborted: rounding error
Line minimizer aborted: rounding error
Line minimizer aborted: rounding error
Line minimizer aborted: rounding error
Line minimizer aborted: rounding error
查到这样的解决办法：
It seems like the XMIN minimizer is failing. The only thing I can
suggest is to pre-minimize all of the snapshots using sander and imin=5
(see the manual for details). You can then use the minimized trajectory
and feed that to MMPBSA.py (although the minimized trajectory will not
be useful for GB and PB calculations).