[gmx-developers] Restarting with Parrinello-Rahman coupling
hessb at mpip-mainz.mpg.de
Fri Jul 1 13:51:52 CEST 2005
>Thanks for your reply. In the previous message, I was misleading, though.
>What I meant was the following: is it possible to produce an .edr
>file with "arbitrary" box velocities? For example: I run an NpT simulation
>(with Parrinello-Rahman barostat), I get an .edr file, and I want to
>restart from this .edr file, but changing the box velocities with some
>new values. Of course, this would be not useful for an "exact" restart
>from a previous run.
>I'd need something like that for some time-reversibility tests (and not
>for production runs); so, even a way to "hardcode" the new box velocities
>into the .edr file or whatever "trick" wouldn't be a big problem.
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)
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