Clean up cshake() and resolve old issues

[alexxy/gromacs.git] / src / gromacs / mdlib / constr.c

diff --git a/src/gromacs/mdlib/constr.c b/src/gromacs/mdlib/constr.c
index fb075d4648bcb71f57d959400cd69a7f60ed817b..07866e190109f82f8fe21d9a59c6379ad53f93d0 100644 (file)
--- a/src/gromacs/mdlib/constr.c
+++ b/src/gromacs/mdlib/constr.c
@@ -78,7 +78,7 @@ typedef struct gmx_constr {
     int                nblocks;        /* The number of SHAKE blocks         */
     int               *sblock;         /* The SHAKE blocks                   */
     int                sblock_nalloc;  /* The allocation size of sblock      */
-    real              *lagr;           /* Lagrange multipliers for SHAKE     */
+    real              *lagr;           /* -2 times the Lagrange multipliers for SHAKE */
     int                lagr_nalloc;    /* The allocation size of lagr        */
     int                maxwarn;        /* The maximum number of warnings     */
     int                warncount_lincs;