From 8354d4060c3f60ad9ead03003cab1bc2a9648569 Mon Sep 17 00:00:00 2001
From: Thomas Rose <39367840+Thomas3R@users.noreply.github.com>
Date: Fri, 24 Mar 2023 16:13:00 +0100
Subject: [PATCH] Add condition for new torsion potential

---
 src/gfnff/gfnff_ini.f90 | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/gfnff/gfnff_ini.f90 b/src/gfnff/gfnff_ini.f90
index 6649f46bb..41f605f67 100644
--- a/src/gfnff/gfnff_ini.f90
+++ b/src/gfnff/gfnff_ini.f90
@@ -1912,12 +1912,12 @@ subroutine specialTorsList(nst, mol, topo, sTorsList)
             ! at this point we know that i and nbi are carbons bonded through triple bond
             ! check C2 and C3
             do k=1, 2  ! C2 is other nb of Ci
-              if (topo%nb(k,i).ne.nbi) then
+              if (topo%nb(k,i).ne.nbi.and.mol%at(topo%nb(k,i)).eq.6) then
                 jj=topo%nb(k,i)
               endif
             enddo
             do k=1, 2  ! C3 is other nb of Cnbi
-              if (topo%nb(k,nbi).ne.i) then
+              if (topo%nb(k,nbi).ne.i.and.mol%at(topo%nb(k,nbi)).eq.6) then
                 kk=topo%nb(k,nbi)
               endif
             enddo