Thanks Aidan,
With the keyword, tfac_insert, the temperature fluctuated a little bit around the set point.
However, the pressure is still far away from what I want. I have tried to change the values of the keywords, pressure and fugacity_coeff but it seemed not to work out.
Could you give me advice for this?
units metal
atom_style full
boundary p p p
compute allperatom gas stress/atom NULL
compute allp gas reduce sum c_allperatom[1] c_allperatom[2] c_allperatom[3]
variable allpress equal -(c_allp[1]+c_allp[2]+c_allp[3])/(3*vol)
compute mdtemp gas temp
compute_modify mdtemp dynamic yes
fix const_bond gas shake 1.0e-8 200 0 b 1 t 1 m 15.035 mol ethane
fix MC gas gcmc 100 500 500 0 31798 353 -4.607 0.05 mol ethane shake const_bond region substrate pressure 137.9 fugacity_coeff 0.4999 group gas full_energy tfac_insert 1.70
variable num_C2 equal count(gas)/2
thermo_style custom step v_num_C2 c_mdtemp v_allpress
timestep 0.001
thermo 1000
run 100000
the log file …
(global pressure and allpress result in the same values)
Step num_C2 mdtemp allpress
0 125 356.4609509701354 17.39820359563188
1000 230 366.1978141748525 -1164.026712799331
2000 237 363.3791114198322 -1196.865969389996
3000 246 367.6383450064254 -1270.17247329565
4000 252 364.8828570374965 -1310.889578587422
5000 250 371.4148089318271 -1276.55592650561
10000 264 353.6263093544273 -1487.671627195884
15000 268 357.4229164315999 -1487.956586905379
20000 272 365.8117974467727 -1514.077276040959
25000 275 366.4807873145813 -1521.283766558028
30000 279 368.3878693874851 -1647.865585378709
35000 278 362.0705453918113 -1768.79040890797
40000 277 357.6831458830339 -1795.212669574622
45000 282 359.4389784580036 -1669.772595192285
50000 282 362.2180608319609 -1902.595424763717
55000 279 364.1562851598241 -1269.537114987085
60000 285 375.049212172965 -1497.325635747842
65000 284 373.400320544263 -1228.959611186329
70000 281 374.036900416267 -1676.566712370434
75000 283 371.4402069497045 -1881.184025840437
80000 284 374.8985415656252 -2032.255762334084
85000 285 376.7958188419778 -1855.015419996576
90000 283 380.060777331773 -1618.65684365008
95000 283 377.3650316792924 -1658.406754104017
100000 283 371.4406734025849 -1258.839581397768