Do not modify existing (versioned) files

openforcefield · Aug 8, 2023 · 654b985 · 654b985
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Showing 7 changed files with 7 additions and 7 deletions.
diff --git a/openforcefields/offxml/opc-1.0.0.offxml b/openforcefields/offxml/opc-1.0.0.offxml
@@ -1,6 +1,6 @@
 <?xml version="1.0" encoding="utf-8"?>
 <SMIRNOFF version="0.3" aromaticity_model="OEAroModel_MDL">
-    <vdW version="0.4" potential="Lennard-Jones-12-6" combining_rules="Lorentz-Berthelot" scale12="0.0" scale13="0.0" scale14="0.5" scale15="1.0" cutoff="9.0 * angstrom ** 1" switch_width="1.0 * angstrom ** 1" periodic_method="cutoff" nonperiodic_method="no-cutoff">
+    <vdW version="0.3" potential="Lennard-Jones-12-6" combining_rules="Lorentz-Berthelot" scale12="0.0" scale13="0.0" scale14="0.5" scale15="1.0" cutoff="9.0 * angstrom ** 1" switch_width="1.0 * angstrom ** 1" method="cutoff">
         <Atom smirks="[#1]-[#8X2H2+0:1]-[#1]" epsilon="0.212800813 * kilocalorie_per_mole ** 1" id="n-opc-O" rmin_half="1.777167268 * angstrom ** 1"></Atom>
         <Atom smirks="[#1:1]-[#8X2H2+0]-[#1]" epsilon="0.0 * kilocalorie_per_mole ** 1" id="n-opc-H" rmin_half="1.0 * angstrom ** 1"></Atom>
         <Atom smirks="[#3X0+1:1]" epsilon="0.00216058 * kilocalorie_per_mole ** 1" id="n-ionslm-126-opc-Li+" rmin_half="1.242 * angstrom ** 1"></Atom>

diff --git a/openforcefields/offxml/opc-1.0.1.offxml b/openforcefields/offxml/opc-1.0.1.offxml
@@ -1,6 +1,6 @@
 <?xml version="1.0" encoding="utf-8"?>
 <SMIRNOFF version="0.3" aromaticity_model="OEAroModel_MDL">
-    <vdW version="0.4" potential="Lennard-Jones-12-6" combining_rules="Lorentz-Berthelot" scale12="0.0" scale13="0.0" scale14="0.5" scale15="1.0" cutoff="9.0 * angstrom ** 1" switch_width="1.0 * angstrom ** 1" periodic_method="cutoff" nonperiodic_method="no-cutoff">
+    <vdW version="0.3" potential="Lennard-Jones-12-6" combining_rules="Lorentz-Berthelot" scale12="0.0" scale13="0.0" scale14="0.5" scale15="1.0" cutoff="9.0 * angstrom ** 1" switch_width="1.0 * angstrom ** 1" method="cutoff">
         <Atom smirks="[#1]-[#8X2H2+0:1]-[#1]" epsilon="0.212800813 * kilocalorie_per_mole ** 1" id="n-opc-O" rmin_half="1.777167268 * angstrom ** 1"></Atom>
         <Atom smirks="[#1:1]-[#8X2H2+0]-[#1]" epsilon="0.0 * kilocalorie_per_mole ** 1" id="n-opc-H" rmin_half="1.0 * angstrom ** 1"></Atom>
         <Atom smirks="[#3X0+1:1]" epsilon="0.00216058 * kilocalorie_per_mole ** 1" id="n-ionslm-126-opc-Li+" rmin_half="1.242 * angstrom ** 1"></Atom>

diff --git a/openforcefields/offxml/opc3-1.0.0.offxml b/openforcefields/offxml/opc3-1.0.0.offxml
@@ -1,6 +1,6 @@
 <?xml version="1.0" encoding="utf-8"?>
 <SMIRNOFF version="0.3" aromaticity_model="OEAroModel_MDL">
-    <vdW version="0.4" potential="Lennard-Jones-12-6" combining_rules="Lorentz-Berthelot" scale12="0.0" scale13="0.0" scale14="0.5" scale15="1.0" cutoff="9.0 * angstrom ** 1" switch_width="1.0 * angstrom ** 1" periodic_method="cutoff" nonperiodic_method="no-cutoff">
+    <vdW version="0.3" potential="Lennard-Jones-12-6" combining_rules="Lorentz-Berthelot" scale12="0.0" scale13="0.0" scale14="0.5" scale15="1.0" cutoff="9.0 * angstrom ** 1" switch_width="1.0 * angstrom ** 1" method="cutoff">
         <Atom smirks="[#1]-[#8X2H2+0:1]-[#1]" epsilon="0.163406 * kilocalorie_per_mole ** 1" id="n-opc3-O" rmin_half="1.781499 * angstrom ** 1"></Atom>
         <Atom smirks="[#1:1]-[#8X2H2+0]-[#1]" epsilon="0.0 * kilocalorie_per_mole ** 1" id="n-opc3-H" rmin_half="1.0 * angstrom ** 1"></Atom>
         <Atom smirks="[#3X0+1:1]" epsilon="0.0032565 * kilocalorie_per_mole ** 1" id="n-ionslm-126-opc3-Li+" rmin_half="1.27 * angstrom ** 1"></Atom>

diff --git a/openforcefields/offxml/tip3p-1.0.0.offxml b/openforcefields/offxml/tip3p-1.0.0.offxml
@@ -1,6 +1,6 @@
 <?xml version="1.0" encoding="utf-8"?>
 <SMIRNOFF version="0.3" aromaticity_model="OEAroModel_MDL">
-    <vdW version="0.4" potential="Lennard-Jones-12-6" combining_rules="Lorentz-Berthelot" scale12="0.0" scale13="0.0" scale14="0.5" scale15="1.0" cutoff="9.0 * angstrom ** 1" switch_width="1.0 * angstrom ** 1" periodic_method="cutoff" nonperiodic_method="no-cutoff">
+    <vdW version="0.3" potential="Lennard-Jones-12-6" combining_rules="Lorentz-Berthelot" scale12="0.0" scale13="0.0" scale14="0.5" scale15="1.0" cutoff="9.0 * angstrom ** 1" switch_width="1.0 * angstrom ** 1" method="cutoff">
         <Atom smirks="[#1]-[#8X2H2+0:1]-[#1]" epsilon="0.1521 * kilocalorie_per_mole ** 1" id="n-tip3p-O" sigma="3.1507 * angstrom ** 1"></Atom>
         <Atom smirks="[#1:1]-[#8X2H2+0]-[#1]" epsilon="0.0 * kilocalorie_per_mole ** 1" id="n-tip3p-H" sigma="1.0 * nanometer ** 1"></Atom>
         <Atom smirks="[#3X0+1:1]" epsilon="0.0279896 * kilocalorie_per_mole ** 1" rmin_half="1.025 * angstrom ** 1"></Atom>

diff --git a/openforcefields/offxml/tip3p_fb-1.0.0.offxml b/openforcefields/offxml/tip3p_fb-1.0.0.offxml
@@ -1,6 +1,6 @@
 <?xml version="1.0" encoding="utf-8"?>
 <SMIRNOFF version="0.3" aromaticity_model="OEAroModel_MDL">
-    <vdW version="0.4" potential="Lennard-Jones-12-6" combining_rules="Lorentz-Berthelot" scale12="0.0" scale13="0.0" scale14="0.5" scale15="1.0" cutoff="9.0 * angstrom ** 1" switch_width="1.0 * angstrom ** 1" periodic_method="cutoff" nonperiodic_method="no-cutoff">
+    <vdW version="0.3" potential="Lennard-Jones-12-6" combining_rules="Lorentz-Berthelot" scale12="0.0" scale13="0.0" scale14="0.5" scale15="1.0" cutoff="9.0 * angstrom ** 1" switch_width="1.0 * angstrom ** 1" method="cutoff">
         <Atom smirks="[#1]-[#8X2H2+0:1]-[#1]" epsilon="0.652143528104 * kilojoule_per_mole ** 1" id="n-tip3p-fb-O" sigma="0.317796456355 * nanometer ** 1"></Atom>
         <Atom smirks="[#1:1]-[#8X2H2+0]-[#1]" epsilon="0.0 * kilocalorie_per_mole ** 1" id="n-tip3p-fb-H" sigma="1.0 * nanometer ** 1"></Atom>
     </vdW>

diff --git a/openforcefields/offxml/tip3p_fb-1.1.0.offxml b/openforcefields/offxml/tip3p_fb-1.1.0.offxml
@@ -1,6 +1,6 @@
 <?xml version="1.0" encoding="utf-8"?>
 <SMIRNOFF version="0.3" aromaticity_model="OEAroModel_MDL">
-    <vdW version="0.4" potential="Lennard-Jones-12-6" combining_rules="Lorentz-Berthelot" scale12="0.0" scale13="0.0" scale14="0.5" scale15="1.0" cutoff="9.0 * angstrom ** 1" switch_width="1.0 * angstrom ** 1" periodic_method="cutoff" nonperiodic_method="no-cutoff">
+    <vdW version="0.3" potential="Lennard-Jones-12-6" combining_rules="Lorentz-Berthelot" scale12="0.0" scale13="0.0" scale14="0.5" scale15="1.0" cutoff="9.0 * angstrom ** 1" switch_width="1.0 * angstrom ** 1" method="cutoff">
         <Atom smirks="[#1]-[#8X2H2+0:1]-[#1]" epsilon="0.652143528104 * kilojoule_per_mole ** 1" id="n-tip3p-fb-O" sigma="0.317796456355 * nanometer ** 1"></Atom>
         <Atom smirks="[#1:1]-[#8X2H2+0]-[#1]" epsilon="0.0 * kilocalorie_per_mole ** 1" id="n-tip3p-fb-H" sigma="1.0 * nanometer ** 1"></Atom>
         <Atom smirks="[#3X0+1:1]" epsilon="0.0028218 * kilocalorie_per_mole ** 1" id="n-ionslm-126-tip3p-fb-Li+" rmin_half="1.26 * angstrom ** 1"></Atom>

diff --git a/openforcefields/offxml/tip4p_fb-1.0.0.offxml b/openforcefields/offxml/tip4p_fb-1.0.0.offxml
@@ -1,6 +1,6 @@
 <?xml version="1.0" encoding="utf-8"?>
 <SMIRNOFF version="0.3" aromaticity_model="OEAroModel_MDL">
-    <vdW version="0.4" potential="Lennard-Jones-12-6" combining_rules="Lorentz-Berthelot" scale12="0.0" scale13="0.0" scale14="0.5" scale15="1.0" cutoff="9.0 * angstrom ** 1" switch_width="1.0 * angstrom ** 1" periodic_method="cutoff" nonperiodic_method="no-cutoff">
+    <vdW version="0.3" potential="Lennard-Jones-12-6" combining_rules="Lorentz-Berthelot" scale12="0.0" scale13="0.0" scale14="0.5" scale15="1.0" cutoff="9.0 * angstrom ** 1" switch_width="1.0 * angstrom ** 1" method="cutoff">
         <Atom smirks="[#1]-[#8X2H2+0:1]-[#1]" epsilon="0.7492790213533 * kilojoule_per_mole ** 1" id="n-tip4p-fb-O" sigma="0.3165552430462 * nanometer ** 1"></Atom>
         <Atom smirks="[#1:1]-[#8X2H2+0]-[#1]" epsilon="0.0 * kilocalorie_per_mole ** 1" id="n-tip4p-fb-H" sigma="1.0 * nanometer ** 1"></Atom>
         <Atom smirks="[#3X0+1:1]" epsilon="0.00209587 * kilocalorie_per_mole ** 1" id="n-ionslm-126-tip4p-fb-Li+" rmin_half="1.24 * angstrom ** 1"></Atom>