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lammps_oplsaa_fftool

  • Category : Other
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  • Update : 2023-03-29
  • Size : 28.23kb
  • Downloaded :1次
  • Author :raoooo
  • About : Nobody
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Introduction - If you have any usage issues, please Google them yourself
利用fftool工具进行lammps中oplsaa力场的使用。同时结合packmol程序可以获得初始构型文件,最后得到in和data文件
Packet file list
(Preview for download)
Packet : fftool_oplsaa_lammps.rar filelist
fftool_oplsaa_lammps/convertLigParGen.py
fftool_oplsaa_lammps/fftool.py
fftool_oplsaa_lammps/lattice.py
fftool_oplsaa_lammps/xyztool.py
fftool_oplsaa_lammps
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