Implemented LJ-PME nbnxn kernels

[alexxy/gromacs.git] / src / gromacs / legacyheaders / types / mdatom.h

diff --git a/src/gromacs/legacyheaders/types/mdatom.h b/src/gromacs/legacyheaders/types/mdatom.h
index 30f46ee16661531e29a9d39b09302530517753d2..08a2ff54906f203c7883047098d1fa9147d22c17 100644 (file)
--- a/src/gromacs/legacyheaders/types/mdatom.h
+++ b/src/gromacs/legacyheaders/types/mdatom.h
@@ -61,7 +61,8 @@ typedef struct {
     gmx_bool               bOrires;
     real                  *massA, *massB, *massT, *invmass;
     real                  *chargeA, *chargeB;
-    real                  *c6A, *c6B, *sigmaA, *sigmaB, *sigma3A, *sigma3B;
+    real                  *sqrt_c6A, *sqrt_c6B;
+    real                  *sigmaA, *sigmaB, *sigma3A, *sigma3B;
     gmx_bool              *bPerturbed;
     int                   *typeA, *typeB;
     unsigned short        *ptype;