[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


You can't send attachments to the list. Please upload it somewhere (eg Dropbox) and include a link.

On 26 Nov 2013, at 08:39, Elham Gholamrezai <elham.gholamrezai at yahoo.com> wrote:

> 
> 
> 
> 
> 
> 
> 
> Dear all
> 
> 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 
> 
> grompp -f em.mdp -c conf.gro -p topol.top -o em.tpr -n index.ndx
> 
> (also conf.gro include hydrogen and graphene sheet)
>  
> 
> Fatal error:
> Syntax error - File ffbonded.itp, line 1
> Last line read:
> '[ bondtypes ]'
> Invalid order for directive bondtypes
> 
> I also attach ffbonded.itp file.
> 
>  any help is appreciated.
> -- 
> Gromacs Users mailing list
> 
> * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
> 
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> 
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-request at gromacs.org.


More information about the gromacs.org_gmx-users mailing list