Centre of mass of molecules

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1

Dear all,
I would like to have some lines in the script such that they calculate the center’s of mass positions and velocities of molecules in a system. I have dumbbells as molecules, by the way.

In the LAMMPS questionnaire I found a reference to compute com/molecule that would do the job (though I think it calculate centre of mass positions only, I don’t know), but the latest version of LAMMPS does not recognise this command.

Is there an alternate way or some other command that could have resolved this??

Thanks for help.

Regards,
Rituparn Singh

2

In the above email, I was referring to the following link from 2011:
https://sourceforge.net/p/lammps/mailman/message/27664135

Thanks

3

Dear all,
I would like to have some lines in the script such that they calculate the center’s of mass positions and velocities of molecules in a system. I have dumbbells as molecules, by the way.

In the LAMMPS questionnaire I found a reference to compute com/molecule that would do the job (though I think it calculate centre of mass positions only, I don’t know), but the latest version of LAMMPS does not recognise this command.

Is there an alternate way or some other command that could have resolved this??

please have a look at computes chunk/atom and com/chunk

axel.

4

In the above email, I was referring to the following link from 2011:
https://sourceforge.net/p/lammps/mailman/message/27664135

please consider, that there is some chance, that software gets changed and (hopefully) improved over time. this is 7 years ago. LAMMPS has since adopted a far more flexible infrastructure to compute properties of parts or groups of the system called chunks. molecules (or rather molecule ids) can be used for assigning atoms to chunks is one option. please see my other e-mail.

axel.