4 thoughts on “fftool

  1. olá primeiramente parabéns pelo belíssimo trabalho no desenvolvimento de campos de forças para líquidos iônicos. Sou estudante de engenharia e gostaria de utilizar o seu programa fftool, mas , estou com problemas com a seguinte mensagem de erro : not created

    estou escrevendo da seguinte forma

    python fftool.py 1 spc.zmat -b 40
    python fftool.py 1 spc.zmat -lammps 40

    poderia me ajudar ?

    obrigado pela atenção

    • Hi,
      The command you issued creates one box of 40 A side containing water molecules (only 1 in your case):
      $ python fftool.py 1 spc.zmat -b 40
      This generates xyz files with atomic coordinates for the molecules and an input file for packmol. You need to use packmol to actually pack the molecules in the box:
      $ packmol < pack.inp And then run fftool once again to finally create the lammps input files from those coordinates: $ python fftool.py 1 spc.zmat -b 40 -l Hope this helps. Agilio

  2. Hi,

    I am a beginner at Molecular Dynamics. I am trying to obtain the XYZ file from zmat file in fftool and also see the charges in the molecule. Could you help me with this?

    • fftool generates xyz files for use by packmol to create an initial configuration (positions of atoms in a simulation box). To see the charges on atoms you have to proceed to create datafilee in LAMMPS (or DLPOLY or Gromacs) format. This is explained in the README. To put 1 molecule in a 30 A box and create lammps input files use the following 3 commands:
      $ fftool 1 molecule.zmat -b 30
      $ packmol < pack.inp $ fftool 1 molecule.zmat -b 30 -l

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