From 9da68e55997d33ff9232bbb24fe7caf894c28d23 Mon Sep 17 00:00:00 2001 From: Tjerk Straatsma Date: Tue, 7 Dec 2004 22:03:15 +0000 Subject: [PATCH] Add fragment definition --- examples/md/benzene/bnz.frg | 32 ++++++++++++++++++++++++++++++++ 1 file changed, 32 insertions(+) create mode 100644 examples/md/benzene/bnz.frg diff --git a/examples/md/benzene/bnz.frg b/examples/md/benzene/bnz.frg new file mode 100644 index 0000000000..67b0b53f17 --- /dev/null +++ b/examples/md/benzene/bnz.frg @@ -0,0 +1,32 @@ +# 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 +# +$bnz + 12 1 1 0 +bnz + 1 C1 CA 0 0 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 + 5 C3 CA 0 1 0 1 1 -0.050000 0.000000 + 6 H3 HA 0 0 0 1 1 0.050000 0.000000 + 7 C4 CA 0 1 0 1 1 -0.050000 0.000000 + 8 H4 HA 0 0 0 1 1 0.050000 0.000000 + 9 C5 CA 0 1 0 1 1 -0.050000 0.000000 + 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 11 + 3 4 + 3 5 + 5 6 + 5 7 + 7 8 + 7 9 + 9 10 + 9 11 + 11 12