fixatoms in restart file

[Qinghua Liao]

Hello, 

I performed a short PIMD with fixatoms for equilibration, then for the production run, 

I want to release some molecules by removing the atoms from the fixatoms block. 

But in the restart file, I did not see a "fixatoms" block, but a block of "fixatoms_dof",

and the atoms indexes in the restart file are not matched as initial setting. 

The atoms that initially were set as fixed are fixed in a restart simulation from a restart file. 

I am wondering how this "fixatoms" information is stored in the restart file, how can I modify it? Thanks very much! 

All the best,

Qinghua

[Mariana Rossi]

Hi Qinghua, fixatoms_dof is indexed such that 0, 1, 2 are the x, y and z components of atom 1, then 3, 4, 5 are the x, y, z components of atom 2, etc. Hope it helps!

[Qinghua Liao]

Hello Mariana, 

Thanks very much for your prompt response. Now I understand it. 

All the best,

Qinghua