Hello,
I’m trying to simulate a low pressure methane GCMC (0.5 bar). the CH4 probe is a rigid body
I perform a prelimiary nvt/rigig
rigid nvt0
compute mdtemp CH4s temp
compute_modify mdtemp dynamic/dof yes
fix CH4sNVTRIGID CH4s rigid/nvt/small molecule temp {Temp} {Temp} 100.0 mol CH4mol
timestep 1
run 10000
unfix CH4sNVTRIGID
reset_timestep 0
and then a cobinated nvt+gcmc
nvt 1
fix CH4sNVTRIGID CH4s rigid/nvt/small molecule temp {Temp} {Temp} 100.0 mol CH4mol
gcmc 1
fix CH4sgcmc1 CH4s gcmc 100 100 0 0 {vel_seed} {Temp} {mu} {drTrasl} mol CH4mol pressure {P1} fugacity_coeff {gamma1} tfac_insert ${tfac} group CH4s region zone1 rigid CH4sNVTRIGID full_energy
I notice that at timestep0
0 3375000 190 38 0.00029994752 0.018696438 3.7287484 499.38402
temperature is out of target (499 instead 298).
the temperature after nvt0 is good.
How is it possible? How I could fix it?
regards
Alberto