[gmx-developers] Re: Restarting with Parrinello-Rahman coupling

Berk Hess hessb at mpip-mainz.mpg.de
Fri Jul 1 15:17:52 CEST 2005

>>You would need to edit the edr or tpr file or the grompp code by hand.
>>But the Gromacs Parrinello-Rahman implementation is not (yet) 
>Do you mean using a binary editor to edit the .edr or .tpr file?
>Is there any specific editor to do that? Or what can I use?
You would have to know where the box velocities are in the tpr or edr file.

It is much easier to change the state in src/kernel/grompp.c right before
the write_tpx_state call.
The t_state struct is defined in include/types/state.h

But as I said, the Gromacs Parrinello-Rahman implementation is NOT 


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