how can i control the temperature in fix_gcmc

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1

Dear all,
Recently, i am study the gas adsorption in porous materials using the fix_gcmc command in lammps, but, i find the result i get is so different from my expectation. I want to get the adsorption isothermo .T=300K, but, the temperature in result i get is below 100K. I can’t understand this and i don’t know how to settle this, control the temperature about 300K.I have attached the input script and the output file.
Looking forward your reply.Thanks

Yours
Sincerely

rescale.out (47.3 KB)

H2O.txt (550 Bytes)

in.gcmc.h2onvt+gcmc (2.91 KB)

2

You are using an outdated version of examples/gcmc/in.gcmc.h2o. In particular, we recently fixed the problem with temperature control in that script by adding the line:

compute_modify mynvt_temp dynamic/dof yes

Try using the most recent version.

Aidan