Free-energy now works with the Verlet scheme

[alexxy/gromacs.git] / src / programs / mdrun / md.c

diff --git a/src/programs/mdrun/md.c b/src/programs/mdrun/md.c
index 3ae70f50380f6ed8c7a840d051957976af2b036d..f5c151202c50b0add3cc2c3990d6ae9144f00114 100644 (file)
--- a/src/programs/mdrun/md.c
+++ b/src/programs/mdrun/md.c
@@ -458,13 +458,10 @@ double do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[],
                                         repl_ex_nst, repl_ex_nex, repl_ex_seed);
     }
 
-    /* PME tuning is only supported with GPUs or PME nodes and not with rerun or LJ-PME.
-     * With perturbed charges with soft-core we should not change the cut-off.
-     */
+    /* PME tuning is only supported with GPUs or PME nodes and not with rerun or LJ-PME. */
     if ((Flags & MD_TUNEPME) &&
         EEL_PME(fr->eeltype) &&
         ( (fr->cutoff_scheme == ecutsVERLET && fr->nbv->bUseGPU) || !(cr->duty & DUTY_PME)) &&
-        !(ir->efep != efepNO && mdatoms->nChargePerturbed > 0 && ir->fepvals->bScCoul) &&
         !bRerunMD && !EVDW_PME(fr->vdwtype))
     {
         pme_loadbal_init(&pme_loadbal, ir, state->box, fr->ic, fr->pmedata);