Introduce expanded ensemble in modular simulator

[alexxy/gromacs.git] / src / gromacs / mdlib / md_support.cpp

diff --git a/src/gromacs/mdlib/md_support.cpp b/src/gromacs/mdlib/md_support.cpp
index 46ebb11617187e02736905a240e3b500fbe864e6..297a41bf5aadfdec56f6c8ccb9ecd8e434342e13 100644 (file)
--- a/src/gromacs/mdlib/md_support.cpp
+++ b/src/gromacs/mdlib/md_support.cpp
@@ -584,7 +584,7 @@ void set_state_entries(t_state* state, const t_inputrec* ir, bool useModularSimu
     init_gtc_state(state, state->ngtc, state->nnhpres, ir->opts.nhchainlength); /* allocate the space for nose-hoover chains */
     init_ekinstate(&state->ekinstate, ir);
 
-    if (ir->bExpanded)
+    if (ir->bExpanded && !useModularSimulator)
     {
         snew(state->dfhist, 1);
         init_df_history(state->dfhist, ir->fepvals->n_lambda);