sPuReMD: add support for user-defined molecular charge constraints with EEM...
sPuReMD: add support for user-defined molecular charge constraints with EEM (using MOLCHARGE keyword in BGF geometry files). Fix issue with far neighbor list not being initialized for certain edge cases.
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- sPuReMD/src/forces.c 79 additions, 27 deletionssPuReMD/src/forces.c
- sPuReMD/src/geo_tools.c 64 additions, 4 deletionssPuReMD/src/geo_tools.c
- sPuReMD/src/init_md.c 30 additions, 3 deletionssPuReMD/src/init_md.c
- sPuReMD/src/neighbors.c 6 additions, 0 deletionssPuReMD/src/neighbors.c
- sPuReMD/src/reax_types.h 10 additions, 0 deletionssPuReMD/src/reax_types.h
- sPuReMD/src/spuremd.c 1 addition, 2 deletionssPuReMD/src/spuremd.c
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