From 656829415c7438191532e74f24e46f86d2f4fc06 Mon Sep 17 00:00:00 2001
From: Peter Kroon <pckroon@users.noreply.github.com>
Date: Thu, 5 Sep 2024 11:51:57 +0200
Subject: [PATCH 1/2] Add HIS(charmm)->HSE(martini22) mapping

---
 vermouth/data/mappings/his.charmm.mapping | 30 +++++++++++++++++++++++
 1 file changed, 30 insertions(+)
 create mode 100644 vermouth/data/mappings/his.charmm.mapping

diff --git a/vermouth/data/mappings/his.charmm.mapping b/vermouth/data/mappings/his.charmm.mapping
new file mode 100644
index 000000000..3cfe5816e
--- /dev/null
+++ b/vermouth/data/mappings/his.charmm.mapping
@@ -0,0 +1,30 @@
+[ block ]
+[ from ]
+charmm
+[ to ]
+martini22
+
+[ from blocks ]
+HIS
+
+[ to blocks ]
+HSE
+
+[ mapping ]
+  N    BB
+ HN    BB
+ CA    BB
+ HA    BB
+ CB   SC1
+HB1   SC1
+HB2   SC1
+CD2   SC2
+HD2   SC2
+ CG   SC1
+NE2   SC2
+HE2   SC2
+ND1   SC3
+CE1   SC3
+HE1   SC3
+  C    BB
+  O    BB
\ No newline at end of file

From a0ef3abcbf14bfdc12bfb595a99c89685788597d Mon Sep 17 00:00:00 2001
From: Peter Kroon <pckroon@users.noreply.github.com>
Date: Thu, 5 Sep 2024 14:51:07 +0200
Subject: [PATCH 2/2] Add gromos(HIS)->martini22(HSE) mapping

---
 vermouth/data/mappings/his.gromos.mapping | 27 +++++++++++++++++++++++
 1 file changed, 27 insertions(+)
 create mode 100644 vermouth/data/mappings/his.gromos.mapping

diff --git a/vermouth/data/mappings/his.gromos.mapping b/vermouth/data/mappings/his.gromos.mapping
new file mode 100644
index 000000000..78425909c
--- /dev/null
+++ b/vermouth/data/mappings/his.gromos.mapping
@@ -0,0 +1,27 @@
+[ block ]
+[ from ]
+gromos
+[ to ]
+martini22
+
+[ from blocks ]
+HIS
+
+[ to blocks ]
+HSE
+
+[ mapping ]
+  N    BB
+  H    BB
+ CA    BB
+ CB   SC1
+ CG   SC1
+ND1   SC3
+HD1   SC3
+CD2   SC2
+HD2   SC2
+CE1   SC3
+HE1   SC3
+NE2   SC2
+  C    BB
+  O    BB