updated the "build_your_own_force_field" example for compatibility wi…

…th OPLSAA2023

examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/ch2.lt

@@ -12,7 +12,6 @@ import "oplsaa.lt"
 
 
 
-
 CH2 inherits OPLSAA {
 
   # atom-id  mol-id   atom-type  charge   x             y                z

examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/ch3.lt

@@ -11,6 +11,7 @@ import "oplsaa.lt"
 # (If you want to customize this file files, download it and copy it to this folder.)
 
 
+
 CH3 inherits OPLSAA {
 
   # atom-id  mol-id   atom-type  charge   x             y                z

moltemplate/force_fields/build_your_own_force_field/usage_example/alkane50.lt

@@ -5,8 +5,8 @@
 # it to change the length of the alkane chain.
 
 
-import "ch2group.lt"  # load the definition of the "CH2" object
-import "ch3group.lt"  # load the definition of the "CH3" object
+import "ch2.lt"  # load the definition of the "CH2" object
+import "ch3.lt"  # load the definition of the "CH3" object
 
 
 

moltemplate/force_fields/build_your_own_force_field/usage_example/ch2group.lt → moltemplate/force_fields/build_your_own_force_field/usage_example/ch2.lt

@@ -14,23 +14,23 @@ CH2 inherits OPLSAA {
   # atom-id  mol-id   atom-type  charge   x             y                z
 
   write("Data Atoms") {
-    $atom:C  $mol:... @atom:CT2   0.0  0.000000     0.000000      0.000000
-    $atom:H1 $mol:... @atom:HCal  0.0  0.000000     0.631044      0.892431
-    $atom:H2 $mol:... @atom:HCal  0.0  0.000000     0.631044     -0.892431
+    $atom:C  $mol:... @atom:CT2H  0.0  0.000000     0.000000      0.000000
+    $atom:H1 $mol:... @atom:HCan  0.0  0.000000     0.631044      0.892431
+    $atom:H2 $mol:... @atom:HCan  0.0  0.000000     0.631044     -0.892431
   }
 
   write('Data Bond List') {
     $bond:CH1 $atom:C $atom:H1
     $bond:CH2 $atom:C $atom:H2
   }
 
-  # Atom type numbers (@atom:80L,@atom:85LCH3) are defined in "loplsaa.lt":
-  #    @atom:80L     "Alkane CH3- (LOPLS CT_CH3)"
-  #    @atom:81L     "Alkane -CH2- (LOPLS CT_CH2)"
-  #    @atom:85LCH3  "Alkane H-C CH3 (LOPLS HC_CH3)"
-  #    @atom:85LCH2  "Alkane H-C CH2 (LOPLS HC_CH2)"
+  # Atom type numbers (@atom:CT2H,@atom:HCan) are defined in "oplsaa_simple.lt":
+  #   @atom:CT3H     "C - CT | -CH3 C: alkane"
+  #   @atom:CT2H     "C - CT | -CH2- C: alkanes"
+  #   @atom:HCan     "H - HC | H: alkanes"
   # In this example, atomic charges are generated by atom type (according to the
-  # rules in loplsaa.lt), and can be omitted. Just leave them as "0.00" for now.
+  # rules in oplsaa_simple.lt), and can be omitted.  Just leave them as "0.00".
+  #
   # The "..." in "$mol:..." tells moltemplate that this molecule may be part
   # of a larger molecule, and (if so) to use the larger parent object's 
   # molecule id number as it's own.
@@ -43,14 +43,6 @@ CH2 inherits OPLSAA {
 
 
 
-
-
-
-
-
-
-
-
 # Optional: Shift all the coordinates in the +Y direction by 0.4431163.
 #           This way, the carbon atom is no longer located at 0,0,0, but the
 #           axis of an alkane chain containing this monomer is at 0,0,0.

moltemplate/force_fields/build_your_own_force_field/usage_example/ch3group.lt → moltemplate/force_fields/build_your_own_force_field/usage_example/ch3.lt

@@ -14,10 +14,10 @@ CH3 inherits OPLSAA {
   # atom-id  mol-id   atom-type  charge   x             y                z
 
   write("Data Atoms") {
-    $atom:C  $mol:... @atom:CT3   0.0  0.000000     0.000000      0.000000
-    $atom:H1 $mol:... @atom:HCal  0.0  0.000000     0.631044      0.892431
-    $atom:H2 $mol:... @atom:HCal  0.0  0.000000     0.631044     -0.892431
-    $atom:H3 $mol:... @atom:HCal  0.0 -0.892431    -0.631044      0.000000
+    $atom:C  $mol:... @atom:CT3H   0.0  0.000000     0.000000      0.000000
+    $atom:H1 $mol:... @atom:HCan  0.0  0.000000     0.631044      0.892431
+    $atom:H2 $mol:... @atom:HCan  0.0  0.000000     0.631044     -0.892431
+    $atom:H3 $mol:... @atom:HCan  0.0 -0.892431    -0.631044      0.000000
   }
 
   write('Data Bond List') {
@@ -26,15 +26,18 @@ CH3 inherits OPLSAA {
     $bond:CH3 $atom:C $atom:H3
   }
 
-} # CH3
-
-
-
-
-
-
-
+  # Atom type numbers (@atom:CT3H,@atom:HCan) are defined in "oplsaa_simple.lt":
+  #   @atom:CT3H     "C - CT | -CH3 C: alkane"
+  #   @atom:CT2H     "C - CT | -CH2- C: alkanes"
+  #   @atom:HCan     "H - HC | H: alkanes"
+  # In this example, atomic charges are generated by atom type (according to the
+  # rules in oplsaa_simple.lt), and can be omitted.  Just leave them as "0.00".
+  #
+  # The "..." in "$mol:..." tells moltemplate that this molecule may be part
+  # of a larger molecule, and (if so) to use the larger parent object's 
+  # molecule id number as it's own.
 
+} # CH3
 
 
 

moltemplate/scripts/moltemplate.sh

@@ -6,8 +6,8 @@
 # Copyright (c) 2013
 
 G_PROGRAM_NAME="moltemplate.sh"
-G_VERSION="2.21.2"
-G_DATE="2024-12-04"
+G_VERSION="2.22.0"
+G_DATE="2024-12-07"
 
 echo "${G_PROGRAM_NAME} v${G_VERSION} ${G_DATE}" >&2
 echo "" >&2

setup.py

@@ -45,9 +45,9 @@
 
   url='https://github.com/jewettaij/moltemplate',
 
-  download_url='https://github.com/jewettaij/moltemplate/archive/v2.21.2.zip',
+  download_url='https://github.com/jewettaij/moltemplate/archive/v2.22.0.zip',
 
-  version='2.21.2',
+  version='2.22.0',
 
   keywords=['simulation', 'LAMMPS', 'molecule editor', 'molecule builder',
             'ESPResSo'],