comp-chem/NWChem
1
0
Fork 0
mirror of https://github.com/nwchemgit/nwchem.git synced 2026-07-21 06:25:21 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions 4

Minor fix in bnz.frg

Browse source
This commit is contained in:
Tjerk Straatsma 2004-12-08 23:26:50 +00:00
parent 59655a13c0
commit d354e90d8f
1 changed files with 3 additions and 3 deletions
Download patch file Download diff file Expand all files Collapse all files

6
examples/md/benzene/bnz.frg
View file

@ -1,12 +1,12 @@
# This is an automatically generated fragment file
# Atom types and connectivity were derived from coordinates
# Atomic partial charges are crude estimates
# 12/07/04 13:57:02
# 12/08/04 15:18:43
#
$bnz
12 1 1 0
bnz
1 C1 CA 0 0 0 1 1 -0.050000 0.000000
1 C1 CA 0 1 0 1 1 -0.050000 0.000000
2 H1 HA 0 0 0 1 1 0.050000 0.000000
3 C2 CA 0 1 0 1 1 -0.050000 0.000000
4 H2 HA 0 0 0 1 1 0.050000 0.000000
@ -18,8 +18,8 @@ bnz
10 H5 HA 0 0 0 1 1 0.050000 0.000000
11 C6 CA 0 1 0 1 1 -0.050000 0.000000
12 H6 HA 0 0 0 1 1 0.050000 0.000000
1 3
1 2
1 3
1 11
3 4
3 5