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b1facdc8

Commit b1facdc8 authored 8 years ago by James Graham

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Removed factor of 2 from Boltzmann Inversion

Started adding r2b file to ffout

parent 8a8e2b34

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Changes 5

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clean.sh 2 additions, 0 deletions

clean.sh
pycgtool/bondset.py 6 additions, 3 deletions

pycgtool/bondset.py
pycgtool/forcefield.py 38 additions, 0 deletions

pycgtool/forcefield.py
test/data/sugar_out.itp 17 additions, 17 deletions

test/data/sugar_out.itp
test/test_bondset.py 18 additions, 18 deletions

test/test_bondset.py

with 81 additions and 38 deletions

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