[gmx-users] Fatal error: Invalid dihedral type 0

He, Yang yang.he at mavs.uta.edu
Sun Oct 26 04:17:40 CET 2008

Hi Mark,

I have carefully adjusted the parameters but it still doesn't work. I am confused about that because I just dealt with the dihedraltypes before in the same way and it works while for this time, something wrong happened.

Could you give me more suggestions about this/

Thank you

From: gmx-users-bounces at gromacs.org [gmx-users-bounces at gromacs.org] On Behalf Of Mark Abraham [Mark.Abraham at anu.edu.au]
Sent: Saturday, October 25, 2008 4:50 PM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] Fatal error:  Invalid dihedral type 0

He, Yang wrote:
> Hi  all users,
> I just use the grompp -f att.mdp -c atom_b4em.gro -p hust.top -maxwarn 10 -pp and then always show the :
> Fatal error:
> Invalid dihedral type 0

You should try to work out which line this relates to...

> [ dihedraltypes ]
>   ; i    l    func     q0          cq
>     Ab   SLb   2     0.000       -22.60
> [ dihedraltypes ]
> ;j     k   func     phi0         cp       mult
>  SRa   P   1    180.0000       -33.42    2
> I have tried  but it did not  work .

Yup - read the format description for these function types (e.g. Table
5.3 in the 3.3 manual). You're giving a set of parameters that do not
match your function types.

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