2 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
4 <OutputFiles Name="Files">
6 <GroFile Name="Header">
7 <String Name="Title">TIP4p ice to test that MW is handled correctly</String>
8 <Int Name="Number of atoms">8</Int>
10 <String Name="Configuration"><![CDATA[
11 1HO4 OW 1 -2.474 -5.526 -0.497
12 1HO4 HW1 2 -2.393 -5.526 -0.439
13 1HO4 HW2 3 -2.556 -5.526 -0.439
14 1HO4 MW 4 -2.484 -5.527 -0.485
15 2HO4 OW 5 -2.496 -5.242 -0.878
16 2HO4 HW1 6 -2.415 -5.242 -0.820
17 2HO4 HW2 7 -2.496 -5.160 -0.936
18 2HO4 MW 8 -2.482 -5.239 -0.874
19 0.16330 0.36715 0.49637
23 <String Name="Contents"><![CDATA[
26 ; This is a standalone topology file
31 ; Force field was read from the standard GROMACS share directory.
34 ; Include forcefield parameters
35 #include "amber99sb-ildn.ff/forcefield.itp"
37 ; Include water topology
38 #include "amber99sb-ildn.ff/tip4p.itp"
41 ; Position restraint for each water oxygen
42 [ position_restraints ]
47 ; Include topology for ions
48 #include "amber99sb-ildn.ff/ions.itp"
52 TIP4p ice to test that MW is handled correctly