example roi parameters for yml file for refinement

2026-03-24 13:52:46 +01:00
parent 249b012ce2
commit 710b575a0c
1 changed files with 41 additions and 0 deletions
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+regions:
+
+  site_1:
+    description: iodide_1
+    atoms:
+      - atom: I
+        res_name: IOD
+        chain: B
+        resid: 10
+
+  site_2:
+    description: iodide_2
+    atoms:
+      - atom: I
+        res_name: IOD
+        chain: B
+        resid: 12
+
+  site_3:
+    description: iodide_3
+    atoms:
+      - atom: I
+        res_name: IOD
+        chain: B
+        resid: 13
+
+  site_4:
+    description: iodide_4
+    atoms:
+      - atom: I
+        res_name: IOD
+        chain: B
+        resid: 14
+
+  site_5:
+    description: main_chain
+    atoms:
+      - atom: O
+        res_name: ARG
+        chain: A
+        resid: 73