sPuReMD: corrections to van der Waals calculations to match reference Fortran ReaxFF code. (db17bdf8) · Commits · SParTA / PuReMD · GitLab

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db17bdf8

Commit db17bdf8 authored 6 years ago by Kurt A. O'Hearn

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sPuReMD: corrections to van der Waals calculations to match reference Fortran ReaxFF code.

parent 6246cefd

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sPuReMD/src/ffield.c 28 additions, 29 deletions

sPuReMD/src/ffield.c
sPuReMD/src/forces.c 37 additions, 4 deletions

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

sPuReMD/src/init_md.c
sPuReMD/src/two_body_interactions.c 76 additions, 48 deletions

sPuReMD/src/two_body_interactions.c

with 143 additions and 83 deletions

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