[gmx-users] Re: Genbox center of box

Matt Bawn mattbawn at gmail.com
Mon Jun 10 20:33:41 CEST 2013

>Can you please provide your exact sequence of commands (up to, and
>genbox) and the exact error message (copied and pasted from the terminal)?
>Which version of Gromacs are you using? 

I'm using Gromacs 4.5.5

1  pdb2gmx -f 2CCA_dw.pdb -o 2CCA_processed.gro -water spce -merge all

FF 9

2  editconf -f 2CCA_processed.gro -o 2CCA_newbox.gro -c -d 1.0 -bt

3 $ genbox -cp 2CCA_newbox.gro -cs spc216.gro -o 2CCA_solv.gro -p topol.top

GROMACS >  Enter coordinates of centre of box

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