[gmx-users] editconf ver. 3.2.

Tivadar Orban t.orban at csuohio.edu
Mon Feb 16 22:00:02 CET 2004


I am using Gromacs ver 3.2 and when after pdb2gmx  I run
editconf ­ff Œoplsaa¹ -f in.gro -o out.gro -c -d 0.5
Followed by
genbox -cp out.gro -cs tip4p.gro  -o em.gro -p out.top

Somehow even though I set -c to center my peptide, is out of the water box.
This is before doing any EM or MD.

I tried the same thing in ver 3.1.4 and no problem there (the peptide is in
the center of the box).

Any idea why?

Tivadar Orban

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