mmpbsa.py 计算nmode熵的问题

lily49

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).


在手册中查到要用[size=8.9663pt]mmpbsa_py_energy
Usage: mmpbsa_py_energy [-O] -i mdin -o mdout -p prmtop -c pdb -y mdcrd

有没有遇到过这个报错的大佬，或者使用过这个命令，能指导一下应该怎么处理呢？？？

感谢！！！！！！

冷血

http://archive.ambermd.org/201307/0080.html 参考参考？