sPuReMD: add support for custom charge constraints with EEM for QM/MM simulations. (9ece9d49) · Commits · SParTA / PuReMD · GitLab

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9ece9d49

Commit 9ece9d49 authored 3 years ago by Kurt A. O'Hearn

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sPuReMD: add support for custom charge constraints with EEM for QM/MM simulations.

parent b09550ea

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sPuReMD/src/forces.c 49 additions, 2 deletions

sPuReMD/src/forces.c
sPuReMD/src/init_md.c 21 additions, 5 deletions

sPuReMD/src/init_md.c
sPuReMD/src/reax_types.h 18 additions, 0 deletions

sPuReMD/src/reax_types.h
sPuReMD/src/spuremd.c 160 additions, 21 deletions

sPuReMD/src/spuremd.c
sPuReMD/src/spuremd.h 4 additions, 2 deletions

sPuReMD/src/spuremd.h

with 252 additions and 30 deletions

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