TMD output

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1

Dear LAMMPS Users and Developers,

I am using the Targeted Molecular Dynamics (TMD) tool in LAMMPS and I have some questions about the tmd dump file. In this output file there are 8 magnitudes: Step, rho_target, rho_old, gamma_back, gamma_forward, lambda, work_lambda and work_analytical.

I know what step and rho mean but I am a little confused about how the other magnitudes are calculated.

I would appreciate if someone can tell me how are those magnitudes defined.

Sincerely,

Xabier

2

This should have been documented on the fix tmd doc page.
I suggest you (a) read the source code in fix_tmd.cpp and
see if you can make sense of the variables it is writing out
to the stats file. Or (b) contact the authors (see the top
of the file) and ask them your Qs. And ask them
to add a bit of doc info to the doc page about this.

Steve