Purpose:
Compute LAMMPS pairwise energies.
Description:
The pair tool computes a pairwise energy between 2 particles using a LAMMPS molecular dynamics force field. Thus it can be used in an analysis script to compute energies between groups of atoms from a LAMMPS snapshot file.
The pair constructor specifies the force field style. Only some of the LAMMPS pair styles are currently included in this tool, but new styles can easily be added. Code from the LAMMPS pair*.cpp file needs to be re-coded in Python to make this work.
The coeff() method reads the pairwise coefficients for the force field from a data file object (see the data tool). The init() method does pre-computations for the force field parameters needed by the single() method which does a pairwise computation between two atoms of type = itype,jtype separated by a squared distance rsq. The arguments for init() and single() can be different for a particular force field style. When you write the init() and single() methods for a new style, you can define what arguments are needed.
Usage:
p = pair("lj/charmm/coul/charmm") create pair object for specific pair style
available styles: lj/cut, lj/cut/coul/cut, lj/charmm/coul/charmm
p.coeff(d) extract pairwise coeffs from data object p.init(cut1,cut2,...) setup based on coeffs and cutoffs
init args are specific to pair style:
lj/cut = cutlj
lj/cut/coul/cut = cutlj,cut_coul (cut_coul optional)
lj/charmm/coul/charmm = cutlj_inner,cutlj,cutcoul_inner,cut_coul
(last 2 optional)
e_vdwl,e_coul = p.single(rsq,itype,jtype,q1,q2,...) compute LJ/Coul energy
pairwise energy between 2 atoms at distance rsq with their attributes
args are specific to pair style:
lj/cut = rsq,itype,jtype
lj/cut/coul/cut = rsq,itype,jtype,q1,q2
lj/charmm/coul/charmm = rsq,itype,jtype,q1,q2
Related tools:
Prerequisites: none