[gmx-users] Shrink simulation box while maintaining ensemble

[Matthias Ernst]

Hi,

I am running a protein folding simulation, starting with an extended
structure that needs a lot of water molecules to fulfill the minimial
image convenction.
Is there a way to "shrink" a simulation box and get rid of unnecessary
solvent molecules while keeping velocities (to preserve the ensemble as
far as possible and avoid re-equilibration)?

Thanks,
Matthias

-- 
Progress... http://www.phdcomics.com/comics/archive.php?comicid=1611