Degrees of freedom

User discussions
1

GROMACS version: 2024.3
GROMACS modification: No

Hi everyone,

Is there a way to compute the degrees of freedom of the system automatically with GROMACS? I tried searching for it in the .log file but didn’t find it.

Thanks!

2

Hi,
I do not know if there is an automatic way. But this thread could be interesting for you.
Best,
Marius

3

The number of degrees of freedom of the system are written as an output of the gmx grompp command when you have temperature coupling, they look something like

Number of degrees of freedom in T-Coupling group A is XXX
Number of degrees of freedom in T-Coupling group B is YYY
4

Indeed. Thank you!