[gmx-users] grompp error

[Berk Hess]

Hi,

There is a bug in the 4.0 grompp which causes problems when you have two
consecutive "blocks" with the same molecule type.
You will have to merge them into one block.

I have fixed this bug for the 4.0.1 release.

Berk

________________________________
> Date: Wed, 5 Nov 2008 13:21:27 +0530
> From: suptimukherjee at gmail.com
> To: gmx-users at gromacs.org
> Subject: [gmx-users] grompp error
> 
> 
> Dear all
> I am facing a problem in gromacs-4.0 during grompp.
> 
> 1. After Genbox command , when I am giving Grompp command,the coordinates of top file and gro file are not matching.
> 
> 2. I have tried following the same protocol in gromacs-3.3.3D. It went on fine without any error.
> 
> 3. Both the top files (across different versions of gromacs) however have got the same content.The water box is being included in the top file as well after genbox.
> 
> The error messege is like this.
> 
> ------------------------------
> 
> Program grompp_d, VERSION 4.0
> Source code file: grompp.c, line: 352
> 
> Fatal error:
> number of coordinates in coordinate file (file_b4em.gro, 46634)
>              does not match topology (file.top, 9977)
> -------------------------
> Does anybody throw some lights on it?
> 
> Regards
> Supti Mukhopadhyay
> PhD student
> NIMHANS, Bangalore
> India.

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