[gmx-users] trivial question?
ksr at chemistry.umass.edu
Tue Feb 24 23:37:01 CET 2004
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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