Hello everyone,
I am now using gcmc with fix rigid/nvt/small to add water and mixture into CNT. But the temperature in the log shows that during gcmc, it is not what I set in the fix rigid/nvt/small. I tried gcmc with fix nvt and the temperature fluctuates around the temp setting. So why does not the temp setting in fix rigid/nvt/small work like fix nvt? Should I believe the results?
Here is my commands.
compute temph2o water temp
compute_modify temph2o dynamic/dof yes
fix 1 water rigid/nvt/small molecule temp {T} {T} ${Tdampn_r}
fix_modify 1 temp temph2o
fix addwater water gcmc {N_gcmc} {X_gcmc} {M_gcmc} 0 {ransed} {T} {mu} 1.0 pressure ${P} mol one_water region rmc
Here is log file for gcmc with fix rigid/nvt/small. Temp is not what I set(300K).
Step c_temph2o Atoms f_addwater[1] f_addwater[2] f_addwater[3] f_addwater[4] f_addwater[5] f_addwater[6]
0 3.5417204e-28 291 0 0 0 0 0 0
1000 106.37733 297 0 0 48 8 52 6
2000 87.470413 297 0 0 93 14 107 12
3000 106.49713 303 0 0 146 23 154 19
4000 109.05098 309 0 0 188 28 212 22
5000 102.15642 306 0 0 238 29 262 24
6000 92.858995 309 0 0 291 30 309 24
7000 83.733428 321 0 0 349 36 351 26
8000 62.521494 318 0 0 408 37 392 28
9000 62.521494 318 0 0 458 37 442 28
10000 61.641049 321 0 0 510 39 490 29
Here is log file for gcmc with fix nvt. You can see that temp is around 300K.
Step c_temph2o Atoms f_addwater[1] f_addwater[2] f_addwater[3] f_addwater[4] f_addwater[5] f_addwater[6]
0 300 291 0 0 0 0 0 0
1000 256.17466 297 0 0 53 10 47 8
2000 251.65759 306 0 0 98 17 102 12
3000 314.40323 312 0 0 143 21 157 14
4000 367.84456 315 0 0 186 25 214 17
5000 281.82264 318 0 0 235 27 265 18
6000 308.66574 318 0 0 289 28 311 19
7000 322.40251 324 0 0 347 30 353 19
8000 429.9801 327 0 0 406 31 394 19
9000 379.41018 330 0 0 455 32 445 19
10000 306.41459 333 0 0 508 33 492 19