sPuReMD: rework charge solver for QMMM to not require explicit masking (MM...
sPuReMD: rework charge solver for QMMM to not require explicit masking (MM atom fixed charges are not respected). Other code clean-up.
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- sPuReMD/src/charges.c 0 additions, 33 deletionssPuReMD/src/charges.c
- sPuReMD/src/forces.c 272 additions, 140 deletionssPuReMD/src/forces.c
- sPuReMD/src/init_md.c 12 additions, 46 deletionssPuReMD/src/init_md.c
- sPuReMD/src/lin_alg.c 0 additions, 12 deletionssPuReMD/src/lin_alg.c
- sPuReMD/src/list.h 5 additions, 5 deletionssPuReMD/src/list.h
- sPuReMD/src/neighbors.c 0 additions, 16 deletionssPuReMD/src/neighbors.c
- sPuReMD/src/reax_types.h 0 additions, 4 deletionssPuReMD/src/reax_types.h
- sPuReMD/src/spuremd.c 2 additions, 2 deletionssPuReMD/src/spuremd.c
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