sPuReMD: corrections to external pressure calculations for NPT-type ensemble...
sPuReMD: corrections to external pressure calculations for NPT-type ensemble simulations (use correct periodic images between reneighboring steps). Other code clean-up.
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- sPuReMD/src/bond_orders.c 130 additions, 117 deletionssPuReMD/src/bond_orders.c
- sPuReMD/src/bonds.c 3 additions, 2 deletionssPuReMD/src/bonds.c
- sPuReMD/src/box.c 3 additions, 3 deletionssPuReMD/src/box.c
- sPuReMD/src/control.c 10 additions, 8 deletionssPuReMD/src/control.c
- sPuReMD/src/grid.c 33 additions, 31 deletionssPuReMD/src/grid.c
- sPuReMD/src/hydrogen_bonds.c 34 additions, 26 deletionssPuReMD/src/hydrogen_bonds.c
- sPuReMD/src/init_md.c 8 additions, 6 deletionssPuReMD/src/init_md.c
- sPuReMD/src/nonbonded.c 14 additions, 10 deletionssPuReMD/src/nonbonded.c
- sPuReMD/src/reax_types.h 1 addition, 0 deletionssPuReMD/src/reax_types.h
- sPuReMD/src/reset_tools.c 2 additions, 0 deletionssPuReMD/src/reset_tools.c
- sPuReMD/src/spuremd.c 5 additions, 6 deletionssPuReMD/src/spuremd.c
- sPuReMD/src/torsion_angles.c 13 additions, 8 deletionssPuReMD/src/torsion_angles.c
- sPuReMD/src/valence_angles.c 7 additions, 2 deletionssPuReMD/src/valence_angles.c
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