Add virtual site with one constructing atom

[alexxy/gromacs.git] / src / gromacs / topology / ifunc.cpp

diff --git a/src/gromacs/topology/ifunc.cpp b/src/gromacs/topology/ifunc.cpp
index 469d2bfbb1663eb137474c899969dd7125bdcb7f..e6b4028814a2a0069bb0ce823c60b66c0bd3ad55 100644 (file)
--- a/src/gromacs/topology/ifunc.cpp
+++ b/src/gromacs/topology/ifunc.cpp
@@ -141,9 +141,10 @@ const t_interaction_function interaction_function[F_NRE] = {
     def_bonded("ANGRESZ", "Angle Rest. Z", 2, 3, 3), def_bonded("DIHRES", "Dih. Rest.", 4, 3, 3),
     def_nofc("DIHRESVIOL", "Dih. Rest. Viol."), /* obsolete */
     def_shkcb("CONSTR", "Constraint", 2, 1, 1), def_shk("CONSTRNC", "Constr. No Conn.", 2, 1, 1),
-    def_shkcb("SETTLE", "Settle", 3, 2, 0), def_vsite("VSITE2", "Virtual site 2", 3, 1),
-    def_vsite("VSITE2FD", "Virtual site 2fd", 3, 1), def_vsite("VSITE3", "Virtual site 3", 4, 2),
-    def_vsite("VSITE3FD", "Virtual site 3fd", 4, 2), def_vsite("VSITE3FAD", "Virtual site 3fad", 4, 2),
+    def_shkcb("SETTLE", "Settle", 3, 2, 0), def_vsite("VSITE1", "Virtual site 1", 2, 0),
+    def_vsite("VSITE2", "Virtual site 2", 3, 1), def_vsite("VSITE2FD", "Virtual site 2fd", 3, 1),
+    def_vsite("VSITE3", "Virtual site 3", 4, 2), def_vsite("VSITE3FD", "Virtual site 3fd", 4, 2),
+    def_vsite("VSITE3FAD", "Virtual site 3fad", 4, 2),
     def_vsite("VSITE3OUT", "Virtual site 3out", 4, 3), def_vsite("VSITE4FD", "Virtual site 4fd", 5, 3),
     def_vsite("VSITE4FDN", "Virtual site 4fdn", 5, 3), def_vsite("VSITEN", "Virtual site N", 2, 2),
     def_nofc("COM_PULL", "COM Pull En."), def_nofc("DENSITYFIT", "Density fitting"),