Add gapsys softcore function.

[alexxy/gromacs.git] / src / gromacs / mdtypes / interaction_const.h

diff --git a/src/gromacs/mdtypes/interaction_const.h b/src/gromacs/mdtypes/interaction_const.h
index 0f377eb347a790a3c3a356712576efc7fbd753bc..29c32550111184bc98247f3478c4e9c952531c4a 100644 (file)
--- a/src/gromacs/mdtypes/interaction_const.h
+++ b/src/gromacs/mdtypes/interaction_const.h
@@ -127,6 +127,8 @@ struct interaction_const_t
         real sigma6WithInvalidSigma;
         // Minimum value for sigma^6, used when soft-core is applied to Coulomb interactions
         real sigma6Minimum;
+        // soft-core function
+        SoftcoreType softcoreType;
     };
 
     /* VdW */