diff --git a/src/confparse.f90 b/src/confparse.f90 index bd6aa967..89b15463 100644 --- a/src/confparse.f90 +++ b/src/confparse.f90 @@ -2093,7 +2093,6 @@ subroutine parseflags(env,arg,nra) !>--- defaults for QCG gfnff ensemble search if (env%crestver == crest_solv) then if (env%ensemble_opt .EQ. '--gff') then - env%mdstep = 1.5d0 env%hmass = 5.0d0 ctype = 5 !bond constraint bondconst = .true. diff --git a/src/qcg/solvtool.f90 b/src/qcg/solvtool.f90 index c4780fe8..318ebe78 100644 --- a/src/qcg/solvtool.f90 +++ b/src/qcg/solvtool.f90 @@ -996,6 +996,15 @@ end subroutine aver case (-1:0) !qcgmtd/Crest runtype !Defaults + !General settings: + if (.not. env%user_mdstep) then + if (env%ensemble_opt .EQ. '--gff') then + env%mdstep = 1.5d0 + else + env%mdstep = 5.0d0 + end if + end if + !Runtype specific settings: if(env%ensemble_method == 0) then if (.not. env%user_dumxyz) then env%mddumpxyz = 200