Merge pull request #1 from joanimato/new_params

added Si and B to the parameter list.
ccsb-scripps · Nov 26, 2024 · 7da4236 · 7da4236
2 parents 0829b09 + da98102
commit 7da4236
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diff --git a/ad4_shared/AD4.1_bound.dat b/ad4_shared/AD4.1_bound.dat
@@ -118,3 +118,5 @@ atom_par G      4.00  0.150  33.5103  -0.00143  0.0  0.0  0  -1  -1  0	# Ring cl
 atom_par GA     4.00  0.150  33.5103  -0.00052  0.0  0.0  0  -1  -1  0	# Ring closure Glue Aromatic Carbon   # SF
 atom_par J      4.00  0.150  33.5103  -0.00143  0.0  0.0  0  -1  -1  0	# Ring closure Glue Aliphatic Carbon  # SF
 atom_par Q      4.00  0.150  33.5103  -0.00143  0.0  0.0  0  -1  -1  0	# Ring closure Glue Aliphatic Carbon  # SF
+atom_par Si     4.10  0.200  35.8235  -0.00143  0.0  0.0  0  -1  -1  6  # Non H-bonding Silicon
+atom_par B      3.84  0.155  29.6478  -0.00152  0.0  0.0  0  -1  -1  0  # Non H-bonding Boron
diff --git a/ad4_shared/AD4_parameters.dat b/ad4_shared/AD4_parameters.dat
@@ -116,3 +116,5 @@ atom_par G      4.00  0.150  33.5103  -0.00143  0.0  0.0  0  -1  -1  0	# Ring cl
 atom_par GA     4.00  0.150  33.5103  -0.00052  0.0  0.0  0  -1  -1  0	# Ring closure Glue Aromatic Carbon   # SF
 atom_par J      4.00  0.150  33.5103  -0.00143  0.0  0.0  0  -1  -1  0	# Ring closure Glue Aliphatic Carbon  # SF
 atom_par Q      4.00  0.150  33.5103  -0.00143  0.0  0.0  0  -1  -1  0	# Ring closure Glue Aliphatic Carbon  # SF
+atom_par Si     4.10  0.200  35.8235  -0.00143  0.0  0.0  0  -1  -1  6  # Non H-bonding Silicon
+atom_par B      3.84  0.155  29.6478  -0.00152  0.0  0.0  0  -1  -1  0  # Non H-bonding Boron