[gmx-users] Some interactions seem to be assigned multiple times

[Shima Arasteh]

Thanks for you suggestion Peter.
I'll check it out.


Regards,
Shima


----- Original Message -----
From: Peter C. Lai <pcl at uab.edu>
To: gmx-users at gromacs.org
Cc: 
Sent: Friday, July 20, 2012 9:58 PM
Subject: Re: [gmx-users] Some interactions seem to be assigned multiple times

Did the RTP file include new atoms/interactions (angles, dihedrals)? If not 
then I don't know. If it did, then you should check to make sure you don't
have the same interactions defined in the .itp files.

On 2012-07-20 09:02:56AM -0700, Shima Arasteh wrote:
> 
> 
>  May this error happen because of the incorrect value of a new-defined residue in .rtp file? 
> 
> 
> 
> Sincerely,
> Shima
> 
> 
> ----- Original Message -----
> From: Peter C. Lai <pcl at uab.edu>
> To: gmx-users at gromacs.org
> Cc: 
> Sent: Wednesday, July 18, 2012 9:00 AM
> Subject: Re: [gmx-users] Some interactions seem to be assigned multiple times
> 
> and this did not happen with EM?
> 
> Did you add new atoms/FF parameters to the existing C36 set?
> 
> On 2012-07-13 02:05:47AM -0700, Shima Arasteh wrote:
> > 
> > Dear gmx users,
> > 
> > 
> > My system is composed of a protein and water. I am working with CHARMM36 and the current version of Gromacs, 4.5.5.
> > For NVT equilibration , I get this error:
> > 
> > "Software inconsistency error:
> >  Some interactions seem to be assigned multiple times"
> > 
> > 
> > Through the mailing list, I just found that some bugs might be the reason of the error, and the Gromacs version should be current. But as I said I use the current version of Gromacs. I really don't have any idea for solving this problem.
> > 
> > Any suggestions would be appreciated.
> > 
> > 
> > Sincerely,
> > Shima
> > -- 
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> -- 
> ==================================================================
> Peter C. Lai            | University of Alabama-Birmingham
> Programmer/Analyst        | KAUL 752A
> Genetics, Div. of Research    | 705 South 20th Street
> pcl at uab.edu            | Birmingham AL 35294-4461
> (205) 690-0808            |
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-- 
==================================================================
Peter C. Lai            | University of Alabama-Birmingham
Programmer/Analyst        | KAUL 752A
Genetics, Div. of Research    | 705 South 20th Street
pcl at uab.edu            | Birmingham AL 35294-4461
(205) 690-0808            |
==================================================================

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