 ../
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test/
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3
(14 years ago)
by tjod:
test
|
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src/
|
20
(13 years ago)
by tjod:
Add -a switch to cause H atoms to be added, deleting existing ones.
With -a, mengine behaves as the original.
Formal charges are not always preserved, by the original or
the modified mengine with or without the -a switch.
It appears that negative charges are preserved (benzoic acid).
A positive charge on a N atom (an amine) is not preserved.
Charges are recognized in CHG records and in atom records.
Charges are output only in atom records.
|
test_add.txt
|
5
(14 years ago)
by tjod:
test
|
|
SConstruct
|
3
(14 years ago)
by tjod:
test
|
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README
|
3
(14 years ago)
by tjod:
test
|
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Makefile
|
3
(14 years ago)
by tjod:
test
|
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LICENSE.txt
|
3
(14 years ago)
by tjod:
test
|
