Merge pull request #477 from carlocamilloni/main

atomtype ch1a

Author: carlocamilloni

multi-ego-basic.ff/ffnonbonded.itp

@@ -12,6 +12,7 @@
     C    6      0.000      0.000     A  0.0000000000  2.598570e-06
    CH    6      0.000      0.000     A  0.0000000000  2.598570e-06
   CH1    6      0.000      0.000     A  0.0000000000  6.555574e-05
+ CH1a    6      0.000      0.000     A  0.0000000000  6.555574e-05
   CH2    6      0.000      0.000     A  0.0000000000  1.543890e-05
   CH3    6      0.000      0.000     A  0.0000000000  8.595562e-06
  CH2r    6      0.000      0.000     A  0.0000000000  1.193966e-05

src/multiego/resources/type_definitions.py

@@ -12,6 +12,7 @@
             "C",
             "CH",
             "CH1",
+            "CH1a",
             "CH2",
             "CH3",
             "CH2r",
@@ -28,14 +29,15 @@
             "CR1",
             "C0",
         ],
-        "at.num": [8, 8, 7, 6, 6, 6, 6, 6, 6, 7, 16, 7, 8, 7, 7, 7, 6, 15, 8, 6, 20],
+        "at.num": [8, 8, 7, 6, 6, 6, 6, 6, 6, 6, 7, 16, 7, 8, 7, 7, 7, 6, 15, 8, 6, 20],
         "c12": [
             2.631580e-07,
             5.018430e-07,
             8.752940e-07,
             2.598570e-06,
             2.598570e-06,
             6.555574e-05,  # CH1
+            6.555574e-05,  # CH1a
             1.543890e-05,
             8.595562e-06,
             1.193966e-05,