Hello,
I am trying to do a simualtion with the comb3 potentail in lammps,
I notice that in the document of fix qeq/comb command:
one line like this
This fix command currently only supports pair_style comb.
Does it mean that if I use the pair_style comb3 , lammps will give a wrong results?
I did some test runs but no warning information is given.
another related question about the fix qeq/reaxc
which seems do the same kind of Charge equilibrations , a line in the text of documents say:
This fix does not correctly handle interactions involving multiple periodic images of the same atom. Hence, it
should not be used for periodic cell dimensions less than 10 angstroms
Is this requirement of simulation box also demanded when I use the fix qeq/comb ?(Casue they seems doing the same job)
thank you for any suggestions!
Sun Geng
Hello,
I am trying to do a simualtion with the comb3 potentail in lammps,
I notice that in the document of fix qeq/comb command:
one line like this
*This fix command currently only supports pair_style comb.*
Does it mean that if I use the pair_style comb3 , lammps will give a wrong
results?
No, this command also supports pair_style comb3.
I did some test runs but no warning information is given.
another related question about the fix qeq/reaxc
which seems do the same kind of Charge equilibrations , a line in the text
of documents say:
They are both QEq, but using different methods: qeq/reax uses conjugate
gradient and qeq/comb uses damped dynamics.
*This fix does not correctly handle interactions involving multiple
periodic images of the same atom. Hence, it should not be used for periodic
cell dimensions less than 10 angstroms*
Is this requirement of simulation box also demanded when I use the fix
qeq/comb ?(Casue they seems doing the same job)
No, fix qeq/comb does not have this requirement.