gromacs关于能量最小化出现警告的问题

756300562

请教各位老师，输入指令后提示这样的警告，不知道该怎么处理。
NOTE 1 [file minim.mdp]:
  With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
  that with the Verlet scheme, nstlist has no effect on the accuracy of
  your simulation.

Setting the LD random seed to -373180050
Generated 279 of the 1225 non-bonded parameter combinations
Excluding 3 bonded neighbours molecule type 'Protein_chain_A'
Excluding 3 bonded neighbours molecule type 'Protein_chain_B'
Excluding 2 bonded neighbours molecule type 'SOL'
Excluding 1 bonded neighbours molecule type 'NA'

WARNING 1 [file topol.top, line 49]:
  The GROMOS force fields have been parametrized with a physically
  incorrect multiple-time-stepping scheme for a twin-range cut-off. When
  used with a single-range cut-off (or a correct Trotter
  multiple-time-stepping scheme), physical properties, such as the density,
  might differ from the intended values. Check if molecules in your system
  are affected by such issues before proceeding. Further information may be
  available at https://redmine.gromacs.org/issues/2884.

sobereva

756300562

感谢！

yygong

sobereva 发表于 2021-10-20 22:38

非常感谢，最近把Gromacs 2018.8 CPU版切换到Gromacs 2019及后续GPU版就遇到这个问题，头疼问题给解决了