[gmx-users] trivial question?

Ken Rotondi ksr at chemistry.umass.edu
Tue Feb 24 23:37:01 CET 2004

Hello all,

I am interested in simulating proteins under different solvent 
densities. What I would like to do is generate a box of solvent and 
adjust the system density to that desired, place the protein into the 
box and remove all solvent molecules whose atoms are within ~1.4Å of 
any protein atom. This is easy in insight/discover but I've yet to 
figure it out for GROMACS (no I haven't cracked my head against it yet, 
will if necessary, but was wondering what sort of resource I had here).

Cheers and thanks in advance,


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