Merge remote branch 'origin/release-4-5-patches'

[alexxy/gromacs.git] / src / kernel / md.c

diff --git a/src/kernel/md.c b/src/kernel/md.c
index dd92d515a7c653f747847e83f70bdc8803c7abcc..85463063468617205cd7b3e0dc379b9913a6b532 100644 (file)
--- a/src/kernel/md.c
+++ b/src/kernel/md.c
@@ -89,6 +89,7 @@
 #include "checkpoint.h"
 #include "mtop_util.h"
 #include "sighandler.h"
+#include "gmx_membed.h"
 
 #ifdef GMX_LIB_MPI
 #include <mpi.h>
@@ -1071,7 +1072,7 @@ double do_md(FILE *fplog,t_commrec *cr,int nfile,const t_filenm fnm[],
              t_mdatoms *mdatoms,
              t_nrnb *nrnb,gmx_wallcycle_t wcycle,
              gmx_edsam_t ed,t_forcerec *fr,
-             int repl_ex_nst,int repl_ex_seed,
+             int repl_ex_nst,int repl_ex_seed,gmx_membed_t *membed,
              real cpt_period,real max_hours,
              const char *deviceOptions,
              unsigned long Flags,
@@ -2727,6 +2728,9 @@ double do_md(FILE *fplog,t_commrec *cr,int nfile,const t_filenm fnm[],
         }
         
         /* #######  END SET VARIABLES FOR NEXT ITERATION ###### */
+
+        if ( (membed!=NULL) && (!bLastStep) )
+            rescale_membed(step_rel,membed,state_global->x);
         
         if (bRerunMD) 
         {