sPuReMD: rework QMMM interface to use string representations of atom element types. (d4189efa) · Commits · SParTA / PuReMD · GitLab

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d4189efa

Commit d4189efa authored 4 years ago by Kurt A. O'Hearn

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sPuReMD: rework QMMM interface to use string representations of atom element types.

parent cf669ba9

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sPuReMD/src/spuremd.c 46 additions, 33 deletions

sPuReMD/src/spuremd.c
sPuReMD/src/spuremd.h 4 additions, 4 deletions

sPuReMD/src/spuremd.h
test/library/qmmm_amber/fortran_stub/driver.F03 6 additions, 35 deletions

test/library/qmmm_amber/fortran_stub/driver.F03
test/library/qmmm_amber/fortran_stub/qm2_extern_reaxff_puremd_module.F03 16 additions, 16 deletions

...mm_amber/fortran_stub/qm2_extern_reaxff_puremd_module.F03

with 72 additions and 88 deletions

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