From 9bce82380d592df8071440ea0d6c8dcaedca1443 Mon Sep 17 00:00:00 2001 From: James Graham <J.A.Graham@soton.ac.uk> Date: Mon, 14 Mar 2016 09:46:09 +0000 Subject: [PATCH] Added missing files to repo - fix test fail --- data/w.itp | 19 +++++++++++++++++++ data/watermodels.dat | 2 ++ test/__init__.py | 0 3 files changed, 21 insertions(+) create mode 100644 data/w.itp create mode 100644 data/watermodels.dat create mode 100644 test/__init__.py diff --git a/data/w.itp b/data/w.itp new file mode 100644 index 0000000..dbf1bf8 --- /dev/null +++ b/data/w.itp @@ -0,0 +1,19 @@ +;;;;;; WATER (representing 4 H2O molecules) + +[ moleculetype ] +; molname nrexcl + W 1 + +[ atoms ] +;id type resnr residu atom cgnr charge + 1 P4 1 W W 1 0 + +;;;;;; ANTIFREEZE (prevents freezing of water) + +[ moleculetype ] +; molname nrexcl + WF 1 + +[ atoms ] +;id type resnr residu atom cgnr charge + 1 BP4 1 WF WF 1 0 diff --git a/data/watermodels.dat b/data/watermodels.dat new file mode 100644 index 0000000..1c7b262 --- /dev/null +++ b/data/watermodels.dat @@ -0,0 +1,2 @@ +w W Standard MARTINI water +pw PW Polarisable MARTINI water diff --git a/test/__init__.py b/test/__init__.py new file mode 100644 index 0000000..e69de29 -- GitLab