diff --git a/patches/gromacs-5.1.2.diff/src/programs/mdrun/repl_ex.cpp b/patches/gromacs-5.1.2.diff/src/programs/mdrun/repl_ex.cpp index 63eac8236921fb0dbc752d02315f01aea7a09acf..e799bc66964a891d20d901b8fd0e543a9cfc03a3 100644 --- a/patches/gromacs-5.1.2.diff/src/programs/mdrun/repl_ex.cpp +++ b/patches/gromacs-5.1.2.diff/src/programs/mdrun/repl_ex.cpp @@ -895,6 +895,11 @@ static real calc_delta(FILE *fplog, gmx_bool bPrint, struct gmx_repl_ex *re, int { fprintf(fplog, "Repl %d <-> %d dE_term = %10.3e (kT)\n", a, b, delta); } + +/* this is necessary because with plumed HREX the energy contribution is + already taken into account */ + if(plumed_hrex) delta=0.0; + if (re->bNPT) { /* revist the calculation for 5.0. Might be some improvements. */ @@ -1117,9 +1122,6 @@ test_for_replica_exchange(FILE *fplog, if (i % 2 == m) { delta = calc_delta(fplog, bPrint, re, a, b, a, b); -/* this is necessary because with plumed HREX the energy contribution is - already taken into account */ - if(plumed_hrex) delta=0.0; /* PLUMED */ if(plumedswitch){