Skip to content

Commit e6568f7

Browse files
fixed aldehyde angles
1 parent 6dd98e8 commit e6568f7

File tree

1 file changed

+1
-1
lines changed

1 file changed

+1
-1
lines changed

foyer/forcefields/trappe-ua.xml

+1-1
Original file line numberDiff line numberDiff line change
@@ -97,7 +97,7 @@
9797
<Angle class1="CHx" class2="CHx" type3="O_eth" angle="1.95477" k="418.21733"/>
9898
<!-- aldehydes and ketones -->
9999
<Angle class1="CHx" type2="C_ket" class3="CHx" angle="2.04552" k="519.65389"/>
100-
<Angle class1="CHx" class2="CHx_sp2" class3="O_sp2" angle="2.11883" k="519.65389"/>
100+
<Angle class1="CHx" class2="CHx" class3="O_sp2" angle="2.11883" k="519.65389"/>
101101
<!-- alkenes -->
102102
<!-- C=[C]-C -->
103103
<Angle class1="CHx_sp2" type2="CH_sp2" class3="CHx" angle="2.08916" k="585.50426"/>

0 commit comments

Comments
 (0)