Multiple groups of atoms of a molecule need to be identified as rigid/small

Dear Axel,

I am a final year Computer Science Major Student. I would like to proceed with turning it into an MC code.

From viewing the LAMMPS code, I see that I will have to code files similar to fix GCMC, MSCG etc. Please correct me if I am wrong. Kindly guide me on from where can I start with this.

Would I also have to make any changes in the existing data structures such as atoms, molecules, groups etc.

Thanking you in advance,
Birva Patel

Dear Axel,

I am a final year Computer Science Major Student. I would like to proceed
with turning it into an MC code.

​before i would be giving you some advice, please answer the following
questions.​

​how much time are you willing to invest into this project?​
​how generic (or specific) do you ​want the final code to be?
how much training and experience do you have in statistical mechanics?
how much training and experience do you have in molecular mechanics force
fields and classical mechanics and kinematics?
how much training and experience do you have in monte carlo simulation
specifics, especially beyond the metropolis algorithm and in how to verify
results?
​do you have an adviser/supervisor/collaborator with ​those three sets of
skills listed above?

From viewing the LAMMPS code, I see that I will have to code files similar
to fix GCMC, MSCG etc. Please correct me if I am wrong. Kindly guide me on
from where can I start with this.

​where to start and how to proceed depends on the details of your answers
to the questions above.
please note, that you cannot rely on the mailing list or me to give you
detailed advice and supervision. that is the task of your
adviser/supervisor. nobody here has the time (or interest) to take over
that role. keep in mind that people here are volunteering their time here. ​

​axel.​

To Dr. Axel,

I will be more than happy to answer these questions. I will reply to you off the mailing list.

Regards,
Birva Patel