[gmx-users] Problem regarding grompp command (Encountered a second block of parameters for dihedral type 9 for the same atoms...)

[RAHUL SURESH]

Hi

You have messed different versions of prm and charmm file. Please have a
check with the charmm generated prm and FF files.

Thank you


On Thu 4 Apr, 2019, 7:05 PM Chem, <chemanalyser at yahoo.com> wrote:

> To
> Prof. Justin A. Lemkul &Gromacs Users
> Dear Gromacs users
>
>  I am learning MD simulation of protein-ligand interaction using an
> important Gromacs software, applied to my compound; 3b-Acetoxy-6-nitro
> cholest-5-ene.When I implemented the commands given below. I faced the
> problem.I read many questions and answers related to my problem, but I
> could not find the appropriate answer.
>
>  $ gmx grompp -f ions.mdp -c solv.gro -p topol.top -o ions.tpr
> ERROR 11 [file unk.prm, line 264]:
>
>   Encountered a second block of parameters for dihedral type 9 for the same
>
>   atoms, with either different parameters and/or the first block has
>
>   multiple lines. This is not supported.
>
>
>
> ERROR 12 [file unk.prm, line 265]:
>
>   Encountered a second block of parameters for dihedral type 9 for the same
>
>   atoms, with either different parameters and/or the first block has
>
>   multiple lines. This is not supported.
>
>
>
> Line 264             CG3C52   CG3C52   CG3RC1    CG311     9
> 0.000000     0.418400     3
>
> Line 265             CG3C52   CG3C52   CG3RC1    CG311     9
> 0.000000     2.092000     4
>
> .
>
> .
>
>
>
>
>
> ...................................................................................................................
>
> I need your kind help to overcome this problem, so I learn the simulation
> smoothly
>
> I look forward to your useful help with the above problem
>
> Please suggest me what I should do
>
>
>
>
> Regards
> M. Alam
>
> --
> 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.