[gmx-users] merging simulation boxes

Paymon Pirzadeh ppirzade at ucalgary.ca
Fri Sep 18 01:20:00 CEST 2009

I have a box of crystal (from another simulation) and a box of solvated
protein. Now I want to put the protein close to my crystal.


On Fri, 2009-09-18 at 09:04 +1000, Mark Abraham wrote:
> Paymon Pirzadeh wrote:
> > Hello,
> > Are there any links on how we can merge two simulation boxes to make a
> > single configuration? What technicalities should be considered?
> Define "merge". There's a whole pile of issues depending what you mean.
> Why can't you build initial coordinates up from scratch, rather than 
> "merge" some pre-existing sets?
> Mark
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