Added structure factor calculation class
updated structur factor calculation
updated S(q) calc.
Updated scattering
Added MPI routines for energy calculation; Modified mixed potentials;
Fixed S of q calculations; Updated doc; Added Nbody translation-rotation
move for groups; manybody example is now MPI only.
Fixed dependency with MPI and manybody example
Added manybody test (inactive); Fixed titration scan for wrong charges
MPI info() function
Added mass center constrain
Merge branch 'master' of https://github.com/mlund/faunus
Debye formula with periodic boundary correction (BETA); minor update to
manybody run script
Faster group-2-group cutoff interactions that also works for
i2all energy function
Added group to group cutoff to membrane example
mpi update
Merge branch 'master' of https://github.com/mlund/faunus
xyz trajectory script for structure factor calculation; approximate
geometric functions; g2g group cut-off options; approximate cosine
potential option in membrane example
Force function support in PotentialMap pair potential
Virial analysys (preliminary)
added force calculation to bonded interactions
Added Giulio's swap charges and flip-flip moves as well as force
functions for selected pair potentials