Dear users
I am trying to minimize the energy of a complex using gromacs 4. The
commands are the following:
pdb2gmx -f full_mCARKL_to_xylose_kinaseFH.pdb -o
full_mCARKL_to_xylose_kinaseFH.gro.pdb -p
full_mCARKL_to_xylose_kinaseFH.top -ignh
editconf -f full_mCARKL_to_xylose_kinaseFH.gro.pdb -o
full_mCARKL_to_xylose_kinaseFH.cube.pdb -bt cubic -d 2.0
genbox -cp full_mCARKL_to_xylose_kinaseFH.cube.pdb -cs spc216.gro -o
full_mCARKL_to_xylose_kinaseFH.water.pdb -p
full_mCARKL_to_xylose_kinaseFH.top -nice 0
after genbox it stops with the error
-------------------------------------------------------
Program genbox, VERSION 4.0
Source code file: gmx_genbox.c, line: 744
Fatal error:
Undefined solute box.
Create one with editconf or give explicit -box command line option
-------------------------------------------------------
Although this is definitly not true since the box has been created with
editconf (and not error is given by it). If I try the same commands (and
complex) on Gromacs 3.3 it works fine without error. Any ideas?
Thank you in advance
Bernhard
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