标题: gromacs关于能量最小化出现警告的问题 [打印本页] 作者Author: 756300562 时间: 2021-10-20 18:59 标题: gromacs关于能量最小化出现警告的问题 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.
作者Author: sobereva 时间: 2021-10-20 22:38 (, 下载次数 Times of downloads: 23)