[gmx-users] grompp error
tsjerkw at gmail.com
Wed Nov 5 09:04:19 CET 2008
hmm, okay, forget whatever you think I replied :)
On 11/5/08, Berk Hess <gmx3 at hotmail.com> wrote:
> 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.
> > 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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Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
3584 CH Utrecht
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