insert ch4 to graphite

Hi everyone

this my input file and control file to do the fix GCMC simulation. But I can’t control the temperature and pressure. If I use the fix mdnvt to control the temperature, the simulation will run so slow. So can anyone tell me my whether my control file is correct?

thank you!

Jian (2.6 MB)

ch4.txt (578 Bytes)

control_add.txt (2.09 KB)

I did not look at your files, so I will just give you some general advice for fix gcmc.

-Start simple
-Add extra features one by one.
-Keep the system small, so it reaches equilibrium in minutes, not days.

For example:

  1. Build a small box with a few molecules/atoms
  2. Do fix gcmc with no exchange moves, no MD
  3. Equilibrate a low pressure gas.
  4. Turn on exchange moves
  5. Turn on NVE MD
  6. Turn on NVT MD
  7. Turn on NPT MD
  8. Do science