PG-PuReMD: fixes to NVT with Berendsen thermostat. Use updated constants from...
PG-PuReMD: fixes to NVT with Berendsen thermostat. Use updated constants from sPuReMD. Add BGF geometry file parser. Other code clean-up.
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- PG-PuReMD/src/box.c 12 additions, 4 deletionsPG-PuReMD/src/box.c
- PG-PuReMD/src/control.c 5 additions, 4 deletionsPG-PuReMD/src/control.c
- PG-PuReMD/src/cuda/cuda_integrate.cu 1 addition, 0 deletionsPG-PuReMD/src/cuda/cuda_integrate.cu
- PG-PuReMD/src/geo_tools.c 300 additions, 69 deletionsPG-PuReMD/src/geo_tools.c
- PG-PuReMD/src/geo_tools.h 8 additions, 0 deletionsPG-PuReMD/src/geo_tools.h
- PG-PuReMD/src/init_md.c 30 additions, 5 deletionsPG-PuReMD/src/init_md.c
- PG-PuReMD/src/init_md.h 1 addition, 1 deletionPG-PuReMD/src/init_md.h
- PG-PuReMD/src/integrate.c 132 additions, 111 deletionsPG-PuReMD/src/integrate.c
- PG-PuReMD/src/puremd.c 15 additions, 5 deletionsPG-PuReMD/src/puremd.c
- PG-PuReMD/src/reax_types.h 100 additions, 34 deletionsPG-PuReMD/src/reax_types.h
- PG-PuReMD/src/system_props.c 2 additions, 1 deletionPG-PuReMD/src/system_props.c
- PG-PuReMD/src/tool_box.c 40 additions, 24 deletionsPG-PuReMD/src/tool_box.c
- PG-PuReMD/src/tool_box.h 6 additions, 4 deletionsPG-PuReMD/src/tool_box.h
- environ/control_water 2 additions, 2 deletionsenviron/control_water
- environ/parallel_control 19 additions, 19 deletionsenviron/parallel_control
- sPuReMD/src/integrate.c 3 additions, 1 deletionsPuReMD/src/integrate.c
- sPuReMD/src/reax_types.h 15 additions, 3 deletionssPuReMD/src/reax_types.h
- sPuReMD/src/tool_box.c 12 additions, 5 deletionssPuReMD/src/tool_box.c
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