Merge branch release-2016

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

diff --git a/src/gromacs/mdlib/force.cpp b/src/gromacs/mdlib/force.cpp
index fa592e1993b0a7736fe2c524975858c6f2c0bf29..30c0ed7ecf18cb2e41d7034573105ebf8781802c 100644 (file)
--- a/src/gromacs/mdlib/force.cpp
+++ b/src/gromacs/mdlib/force.cpp
@@ -496,14 +496,7 @@ void do_force_lowlevel(t_forcerec *fr,      t_inputrec *ir,
                 if (fr->n_tpi == 0 || (flags & GMX_FORCE_STATECHANGED))
                 {
                     pme_flags = GMX_PME_SPREAD | GMX_PME_SOLVE;
-                    if (EEL_PME(fr->eeltype))
-                    {
-                        pme_flags     |= GMX_PME_DO_COULOMB;
-                    }
-                    if (EVDW_PME(fr->vdwtype))
-                    {
-                        pme_flags |= GMX_PME_DO_LJ;
-                    }
+
                     if (flags & GMX_FORCE_FORCES)
                     {
                         pme_flags |= GMX_PME_CALC_F;
@@ -528,8 +521,7 @@ void do_force_lowlevel(t_forcerec *fr,      t_inputrec *ir,
                                         DOMAINDECOMP(cr) ? dd_pme_maxshift_x(cr->dd) : 0,
                                         DOMAINDECOMP(cr) ? dd_pme_maxshift_y(cr->dd) : 0,
                                         nrnb, wcycle,
-                                        fr->vir_el_recip, fr->ewaldcoeff_q,
-                                        fr->vir_lj_recip, fr->ewaldcoeff_lj,
+                                        fr->vir_el_recip, fr->vir_lj_recip,
                                         &Vlr_q, &Vlr_lj,
                                         lambda[efptCOUL], lambda[efptVDW],
                                         &dvdl_long_range_q, &dvdl_long_range_lj, pme_flags);