sprintf(filemode, bAppendFiles ? "a+" : "w+");
- if (ir->eI != eiNM
+ if ((EI_DYNAMICS(ir->eI) || EI_ENERGY_MINIMIZATION(ir->eI))
#ifndef GMX_FAHCORE
&&
!(EI_DYNAMICS(ir->eI) &&
{
of->fp_trn = open_trn(ftp2fn(efTRN,nfile,fnm), filemode);
}
- if (!EI_ENERGY_MINIMIZATION(ir->eI) &&
+ if (EI_DYNAMICS(ir->eI) &&
ir->nstxtcout > 0)
{
of->fp_xtc = open_xtc(ftp2fn(efXTC,nfile,fnm), filemode);
of->xtc_prec = ir->xtcprec;
}
- of->fp_ene = open_enx(ftp2fn(efEDR,nfile,fnm), filemode);
+ if (EI_DYNAMICS(ir->eI) || EI_ENERGY_MINIMIZATION(ir->eI))
+ {
+ of->fp_ene = open_enx(ftp2fn(efEDR,nfile,fnm), filemode);
+ }
of->fn_cpt = opt2fn("-cpo",nfile,fnm);
if (ir->efep != efepNO && ir->nstdhdl > 0 &&
(ir->separate_dhdl_file == sepdhdlfileYES ) &&
- !EI_ENERGY_MINIMIZATION(ir->eI))
+ EI_DYNAMICS(ir->eI))
{
if (bAppendFiles)
{