Fix references to system.top

Becksteinlab · Aug 29, 2023 · 68bef44 · 68bef44
1 parent f53054f
commit 68bef44
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Showing 2 changed files with 6 additions and 6 deletions.
diff --git a/doc/sphinx/source/init.txt b/doc/sphinx/source/init.txt
@@ -312,7 +312,7 @@ Hydration free energy
 Reopen the python session and set up a :class:`~mdpow.fep.Ghyd` object::
 
    import mdpow.fep
-   gwat = mdpow.fep.Ghyd(molecule="OcOH", top="Equilibrium/water/top/system.top", struct="Equilibrium/water/MD_NPT/md.pdb", ndx="Equilibrium/water/solvation/main.ndx", runtime=100)
+   gwat = mdpow.fep.Ghyd(molecule="OcOH", top="Equilibrium/water/top/system.top.template", struct="Equilibrium/water/MD_NPT/md.pdb", ndx="Equilibrium/water/solvation/main.ndx", runtime=100)
 
 Alternatively, one can save some typing if we continue the last session and use
 the :class:`mdpow.equil.Simulation` object (which we can re-load from its saved

diff --git a/mdpow/forcefields.py b/mdpow/forcefields.py
@@ -447,11 +447,11 @@ def get_top_template(identifier):
     """Return the topology file template suitable for the solvent model."""
 
     templates = {
-        "water": "system.top",
-        "octanol": "system.top",
-        "cyclohexane": "system.top",
-        "wetoctanol": "system_octwet.top",
-        "toluene": "system.top",
+        "water": "system.top.template",
+        "octanol": "system.top.template",
+        "cyclohexane": "system.top.template",
+        "wetoctanol": "system_octwet.top.template",
+        "toluene": "system.top.template",
     }
     try:
         return templates[identifier]