Hello
Doe it make any difference if I don't include bonds, angles,
dihedrals and improper datas in data file when I use pair coef and
pair style commands in lammps input file, in order to assign
potentials of atoms interaction.
actualy is there any necessity for including those info?if yes, in which cases ?
Thanks,
Hello
Doe it make any difference if I don't include bonds, angles,
dihedrals and improper datas in data file when I use pair coef and
pair style commands in lammps input file, in order to assign
potentials of atoms interaction.actualy is there any necessity for including those info?if yes, in which cases ?
what needs to be in a data file is determined by the force field you are using.
axel.
In order to run a molecular dynamics simulation, you have to define the forces acting between the particles. This is done by defining different energy functions that are added together to give the total interaction potential. If your particles are supposed to be individual molecules or atoms (e.g. Methane or Argon), then you do not need to define bonded interactions between them. If the atoms represent C, H, O, N, atoms in a protein, then you will certainly need to define bonded interactions between them. Exceptions to this are manybody/reactive pair styles, such as ReaxFF and Tersoff, which attempt to identify bonded interactions from purely geometric considerations.
ُSo it is not important, am I right?
Thanks,
ُSo it is not important, am I right?
No.