sPuReMD: add initial QM/MM support with work for integrating with Amber. (f14c919a) · Commits · SParTA / PuReMD · GitLab

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f14c919a

Commit f14c919a authored 4 years ago by Kurt A. O'Hearn

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sPuReMD: add initial QM/MM support with work for integrating with Amber.

parent 6eff9e5a

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configure.ac 10 additions, 0 deletions

configure.ac
sPuReMD/src/bonds.c 16 additions, 0 deletions

sPuReMD/src/bonds.c
sPuReMD/src/charges.c 25 additions, 0 deletions

sPuReMD/src/charges.c
sPuReMD/src/control.c 69 additions, 72 deletions

sPuReMD/src/control.c
sPuReMD/src/control.h 5 additions, 0 deletions

sPuReMD/src/control.h
sPuReMD/src/forces.c 2 additions, 2 deletions

sPuReMD/src/forces.c
sPuReMD/src/grid.c 4 additions, 0 deletions

sPuReMD/src/grid.c
sPuReMD/src/hydrogen_bonds.c 14 additions, 1 deletion

sPuReMD/src/hydrogen_bonds.c
sPuReMD/src/init_md.c 9 additions, 0 deletions

sPuReMD/src/init_md.c
sPuReMD/src/lin_alg.c 12 additions, 0 deletions

sPuReMD/src/lin_alg.c
sPuReMD/src/multi_body.c 14 additions, 0 deletions

sPuReMD/src/multi_body.c
sPuReMD/src/nonbonded.c 54 additions, 2 deletions

sPuReMD/src/nonbonded.c
sPuReMD/src/reax_types.h 14 additions, 2 deletions

sPuReMD/src/reax_types.h
sPuReMD/src/spuremd.c 43 additions, 32 deletions

sPuReMD/src/spuremd.c
sPuReMD/src/spuremd.h 6 additions, 0 deletions

sPuReMD/src/spuremd.h
sPuReMD/src/torsion_angles.c 31 additions, 0 deletions

sPuReMD/src/torsion_angles.c
sPuReMD/src/valence_angles.c 26 additions, 0 deletions

sPuReMD/src/valence_angles.c
sPuReMD/src/vector.h 17 additions, 0 deletions

sPuReMD/src/vector.h
test/library/qmmm_amber/AVE/control 75 additions, 0 deletions

test/library/qmmm_amber/AVE/control
test/library/qmmm_amber/AVE/fort.3 781 additions, 0 deletions

test/library/qmmm_amber/AVE/fort.3

with 1227 additions and 111 deletions

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