src/gromacs/gmxpreprocess/tests/refdata/ChainSep_Pdb2gmxTest_ProducesMatchingTopology_3.xml

   1 <?xml version="1.0"?>
   2 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
   3 <ReferenceData>
   4   <OutputFiles Name="Files">
   5     <File Name="-o">
   6       <GroFile Name="Header">
   7         <String Name="Title">Protein (first fragment of regressiontests/complex/aminoacids.gro)</String>
   8         <Int Name="Number of atoms">258</Int>
   9       </GroFile>
  10     </File>
  11     <File Name="-p">
  12       <String Name="Contents"><![CDATA[
  13 ;
  14 ;
  15 ;       This is a standalone topology file
  16 ;
  17 ;       Created by:
  18 ;
  19 ;       Command line:
  20 ;       Force field was read from the standard GROMACS share directory.
  21 ;
  22
  23 ; Include forcefield parameters
  24 #include "charmm27.ff/forcefield.itp"
  25
  26 ; Include chain topologies
  27 #include "ChainSep_Pdb2gmxTest_ProducesMatchingTopology_3_topol_Protein_chain_A.itp"
  28 #include "ChainSep_Pdb2gmxTest_ProducesMatchingTopology_3_topol_Protein_chain_B.itp"
  29 #include "ChainSep_Pdb2gmxTest_ProducesMatchingTopology_3_topol_Protein_chain_C.itp"
  30
  31 ; Include water topology
  32 #include "charmm27.ff/tip3p.itp"
  33
  34 #ifdef POSRES_WATER
  35 ; Position restraint for each water oxygen
  36 [ position_restraints ]
  37 ;  i funct       fcx        fcy        fcz
  38    1    1       1000       1000       1000
  39 #endif
  40
  41 ; Include topology for ions
  42 #include "charmm27.ff/ions.itp"
  43
  44 [ system ]
  45 ; Name
  46 Protein (first fragment of regressiontests/complex/aminoacids.gro)
  47
  48 [ molecules ]
  49 ; Compound        #mols
  50 Protein_chain_A     1
  51 Protein_chain_B     1
  52 Protein_chain_C     1
  53 ]]></String>
  54     </File>
  55   </OutputFiles>
  56 </ReferenceData>