From 731072cfb80dc1f87404ff06943496c1c6f2ea72 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 26 Oct 2020 18:49:59 -0400
Subject: [PATCH] handle case of molecule template atoms not included in shake

---
 src/molecule.cpp | 10 ++++++++++
 1 file changed, 10 insertions(+)

diff --git a/src/molecule.cpp b/src/molecule.cpp
index ed7c5492bf..52d34c52ce 100644
--- a/src/molecule.cpp
+++ b/src/molecule.cpp
@@ -1471,6 +1471,11 @@ void Molecule::shakeatom_read(char *line)
           nwant = 5;
           break;
 
+        case 0:
+          values.next_int();
+          nwant = 1;
+          break;
+
         default:
           error->one(FLERR,"Invalid shake atom in molecule file");
       }
@@ -1537,6 +1542,11 @@ void Molecule::shaketype_read(char *line)
           nwant = 4;
           break;
 
+        case 0:
+          values.next_int();
+          nwant = 1;
+          break;
+
         default:
           error->one(FLERR,"Invalid shake type data in molecule file");
       }