[gmx-users] Invalid order for directive bondtypes
jkrieger at mrc-lmb.cam.ac.uk
jkrieger at mrc-lmb.cam.ac.uk
Tue Nov 26 10:27:33 CET 2013
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On 26 Nov 2013, at 08:39, Elham Gholamrezai <elham.gholamrezai at yahoo.com> wrote:
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> Dear all
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> I am working on simulation of hydrogen adsorption on graphene sheet, and I need to adopte my force field parameters, new force field folder is made and put in top directory of gromacs. For this reason, I modified "charmm27.ff" and included new files (bond.itp, nonbond.itp, n2t, atp, rtp, force field.itp) in it first, then topology file was produced by g_x2top command without any error. But when I grompp for minimization, I got the following error. How can I solve it? I used this command for grompp
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> grompp -f em.mdp -c conf.gro -p topol.top -o em.tpr -n index.ndx
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> (also conf.gro include hydrogen and graphene sheet)
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> Fatal error:
> Syntax error - File ffbonded.itp, line 1
> Last line read:
> '[ bondtypes ]'
> Invalid order for directive bondtypes
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> I also attach ffbonded.itp file.
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> any help is appreciated.
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