sPuReMD: standardize QM/MM interface. Add test codes for QM/MM interface for...
sPuReMD: standardize QM/MM interface. Add test codes for QM/MM interface for AVE dataset in Python and Fortran.
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- configure.ac 1 addition, 11 deletionsconfigure.ac
- sPuReMD/src/spuremd.c 18 additions, 399 deletionssPuReMD/src/spuremd.c
- sPuReMD/src/spuremd.h 2 additions, 30 deletionssPuReMD/src/spuremd.h
- test/library/qmmm_amber/AVE/control 1 addition, 1 deletiontest/library/qmmm_amber/AVE/control
- test/library/qmmm_amber/AVE/ffield 12 additions, 12 deletionstest/library/qmmm_amber/AVE/ffield
- test/library/qmmm_amber/AVE/fort.3 774 additions, 776 deletionstest/library/qmmm_amber/AVE/fort.3
- test/library/qmmm_amber/control 13 additions, 12 deletionstest/library/qmmm_amber/control
- test/library/qmmm_amber/fortran_stub/driver.F03 197 additions, 0 deletionstest/library/qmmm_amber/fortran_stub/driver.F03
- test/library/qmmm_amber/fortran_stub/puremd.F03 313 additions, 0 deletionstest/library/qmmm_amber/fortran_stub/puremd.F03
- test/library/qmmm_amber/fortran_stub/run_sim.bash 11 additions, 0 deletionstest/library/qmmm_amber/fortran_stub/run_sim.bash
- test/library/qmmm_amber/tester_AVE.py 43 additions, 56 deletionstest/library/qmmm_amber/tester_AVE.py
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