[gmx-users] simulating with air

Justin A. Lemkul jalemkul at vt.edu
Fri Aug 8 00:33:32 CEST 2008

Andy Shelley wrote:
> I would like to use air as a "solvent" with genbox instead of water. I 
> have read the manual but have not found any information to help me. Any 
> information would be beneficial.

There is no real automated way to make your own exotic solvents.  If you have 
coordinate files of the constituent molecules, you could generate a file 
containing all of them with genconf (as well as adding in other species using 
genbox -ci -nmol).  Once you have "air.gro" simply use it in genbox as you would 
with any other solvent.


> Thanks,
> Andy
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Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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