diff --git a/data/w.itp b/data/w.itp new file mode 100644 index 0000000000000000000000000000000000000000..dbf1bf8a114226361cf97614d898c0febb221f87 --- /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 0000000000000000000000000000000000000000..1c7b262df6da3ed477e6a11e5392ddaf924c3c9c --- /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 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391