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Poisson Boltzmann Solver (APBS) software
Essential Dynamics Software
BLZPACK
HBUILD: Hydrogen
LINPACK
LAPACK
BLAS
NWChem
GAMESS
CP2K
Gromacs
DL POLY
NAMD
LAMMPS
Amber
CHARMM
GSL - GNU Scientific Library
SUNDIALS
MESH2D
PETSc(Solving coupled nonlinear partial dierential equations using PETSc)
MARTINI force field
ESPResSo bead-spring models
RedMD MD and MC simulations
List of numerical analysis topics
J. Andrew McCammon
Charles L. Brooks
Gang Chen
Labs
Los Alamos National Laboratory
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