where
V = 10213.257 Angs^3 -k_B = 1.98816 KCal/(mol K) +k_B = 1.98721e-3 KCal/(mol K) T = ~70K
Therefore, lamda = 3.7736e-6 (KCal/(mol fs A K)). @@ -179,8 +179,8 @@ run 8000
# -------------- Flux calculation in nve ---------------
reset_timestep 0 -compute myKE all pe/atom -compute myPE all ke/atom +compute myKE all ke/atom +compute myPE all pe/atom compute myStress all stress/atom compute flux all heat/flux myKE myPE myStress log flux.log diff --git a/doc/compute_heat_flux.txt b/doc/compute_heat_flux.txt index 78b1d7d684..b3a4df786d 100644 --- a/doc/compute_heat_flux.txt +++ b/doc/compute_heat_flux.txt @@ -99,7 +99,7 @@ lamda (KCal/(mol fmsec Ang K)) = V/(k_B*(T^2)) x "thermo" output frequency x tim where V = 10213.257 Angs^3 -k_B = 1.98816 KCal/(mol K) +k_B = 1.98721e-3 KCal/(mol K) T = ~70K :pre Therefore, lamda = 3.7736e-6 (KCal/(mol fs A K)). @@ -176,8 +176,8 @@ run 8000 :pre # -------------- Flux calculation in nve --------------- :pre reset_timestep 0 -compute myKE all pe/atom -compute myPE all ke/atom +compute myKE all ke/atom +compute myPE all pe/atom compute myStress all stress/atom compute flux all heat/flux myKE myPE myStress log flux.log diff --git a/doc/pair_buck_coul.html b/doc/pair_buck_coul.html index 7d54244ccd..cc685e6604 100644 --- a/doc/pair_buck_coul.html +++ b/doc/pair_buck_coul.html @@ -53,18 +53,18 @@ and Coulombic terms respectively.The purpose of this pair style is to capture long-range interactions resulting from both attractive 1/r^6 Buckingham and Coulombic 1/r -interactions. This is done by use of the flag_lj and flag_coul +interactions. This is done by use of the flag_buck and flag_coul settings. The "Ismail paper has more details on when it is appropriate to include long-range 1/r^6 interactions, using this potential.
-If flag_lj is set to long, no cutoff is used on the Buckingham +
If flag_buck is set to long, no cutoff is used on the Buckingham 1/r^6 dispersion term. The long-range portion is calculated by using the kspace_style ewald/n command. The specified Buckingham cutoff then determines which portion of the Buckingham interactions are computed directly by the pair potential versus which part is computed in reciprocal space via the Kspace style. If -flag_lj is set to cut, the Buckingham interactions are simply +flag_buck is set to cut, the Buckingham interactions are simply cutoff, as with pair_style buck.
If flag_coul is set to long, no cutoff is used on the Coulombic diff --git a/doc/pair_buck_coul.txt b/doc/pair_buck_coul.txt index 66b7f56a34..1a6d42d86f 100644 --- a/doc/pair_buck_coul.txt +++ b/doc/pair_buck_coul.txt @@ -45,18 +45,18 @@ and Coulombic terms respectively. The purpose of this pair style is to capture long-range interactions resulting from both attractive 1/r^6 Buckingham and Coulombic 1/r -interactions. This is done by use of the {flag_lj} and {flag_coul} +interactions. This is done by use of the {flag_buck} and {flag_coul} settings. The ""Ismail"_#Ismail paper has more details on when it is appropriate to include long-range 1/r^6 interactions, using this potential. -If {flag_lj} is set to {long}, no cutoff is used on the Buckingham +If {flag_buck} is set to {long}, no cutoff is used on the Buckingham 1/r^6 dispersion term. The long-range portion is calculated by using the "kspace_style ewald/n"_kspace_style.html command. The specified Buckingham cutoff then determines which portion of the Buckingham interactions are computed directly by the pair potential versus which part is computed in reciprocal space via the Kspace style. If -{flag_lj} is set to {cut}, the Buckingham interactions are simply +{flag_buck} is set to {cut}, the Buckingham interactions are simply cutoff, as with "pair_style buck"_pair_buck.html. If {flag_coul} is set to {long}, no cutoff is used on the Coulombic