diff --git a/patches/gromacs-4.6.3.diff/src/kernel/repl_ex.c b/patches/gromacs-4.6.3.diff/src/kernel/repl_ex.c index e3a1078b68b15b215113779dcc8a469ae687133a..5f9590f15ca82979a64c4881809487ddf6afb10c 100644 --- a/patches/gromacs-4.6.3.diff/src/kernel/repl_ex.c +++ b/patches/gromacs-4.6.3.diff/src/kernel/repl_ex.c @@ -890,12 +890,6 @@ 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); } -/* PLUMED */ -/* this is necessary because with plumed HREX the energy contribution is - already taken into account */ - if(plumed_hrex) delta=0.0; -/* END PLUMED */ - if (re->bNPT) { /* revist the calculation for 5.0. Might be some improvements. */ @@ -1112,6 +1106,10 @@ 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){ real adb,bdb,dplumed;