09ex
Extract f09p.dat (Trajectrory) to real formf09l
Extract f09v.dat (temperature, pressure, etc) to gnuplot-easy formacfp & acfint
Calculates acf of off-diagonal stress using mpi, and its integrator(serial)bondp
Analizes bond dynamics of silicates using mpi[see this article (Noritake, 2021)]
hydration
Calculates structure of silicate-water complexes.[see this article (Noritake+, 2022)]
mdmsdp & msdfit
Calculates msd using mpi, and its fitter(serial)mdvhp
Calculates van Hove function (both self and distinct) using mpimxdortop_fn
MD code made by Dr. Katsuyuki Kawamura, optimized by Dr. Hiroshi Sakuma.This is variant, some potentials (contains some 3-bodys) & some options are added.
2-body
van Beest-Kramer-Santen type + Saika-Voivodo type wall
Pedone type function
3-body
Garofalini-Feuston type
Mahadevan-Sun-Du type
Bertani-Menziani-Pedone type (still adjusting)
pcflarge
Calculates pcf, rcn, partial S(Q), and X-ray total S(Q).Some compilers give us NAN in pcf, this is because of handling hoge(:,i).
Specific writing using do block might be help you.
toa
Calculates tetrahedral cation-related bonding anglesimplex
Calculates oxygen simplex and etc.[see this article (Noritake, 2017)]