diff --git a/doc/compute_heat_flux.html b/doc/compute_heat_flux.html index 7d9915c100..d930637f3c 100644 --- a/doc/compute_heat_flux.html +++ b/doc/compute_heat_flux.html @@ -161,8 +161,11 @@ thermo $d fix NVT all nvt temp $T $T 10 drag 0.2 run 8000 -
# -------------- flux calculation --------------- +
# -------------- flux calculation, switch to NVE if desired --------
+#unfix NVT +#fix NVE all nve +
reset_timestep 0 compute myKE all ke/atom compute myPE all pe/atom diff --git a/doc/compute_heat_flux.txt b/doc/compute_heat_flux.txt index f843da6f65..3826b24a42 100644 --- a/doc/compute_heat_flux.txt +++ b/doc/compute_heat_flux.txt @@ -158,7 +158,10 @@ velocity all create $T 102486 mom yes rot yes dist gaussian fix NVT all nvt temp $T $T 10 drag 0.2 run 8000 :pre -# -------------- flux calculation --------------- +# -------------- flux calculation, switch to NVE if desired -------- + +#unfix NVT +#fix NVE all nve :pre reset_timestep 0 compute myKE all ke/atom