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Marc Baaden

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10/11/2007

06:57 PM GROMACS Bug #166: Bugs in gmx_cyclecounter.h, gmx_fft_fftw3.c and pull.c
Hi Erik,
I have discussed this with my colleague Gilles Grasseau at Idris who is working on our code and on the IBM ...

10/03/2007

11:56 PM GROMACS Bug #166: Bugs in gmx_cyclecounter.h, gmx_fft_fftw3.c and pull.c
(In reply to comment #5)
> Hi Marc,
> Two things:
> 1. Could you try casting it to size_t, do the arithmetic, and cas...
11:26 PM GROMACS Bug #166: Bugs in gmx_cyclecounter.h, gmx_fft_fftw3.c and pull.c
(In reply to comment #3)
> Hi,
>
> The cyclecounter stuff was a simple typo (fixed), but not the FFTW3 code.
>
> Th...

09/28/2007

09:33 PM GROMACS Bug #166: Bugs in gmx_cyclecounter.h, gmx_fft_fftw3.c and pull.c
Created an attachment (id=245)
tar file with original and corrected source code
09:32 PM GROMACS Bug #166 (Closed): Bugs in gmx_cyclecounter.h, gmx_fft_fftw3.c and pull.c
By adapting working code from gmx 3.3 to the latest CVS version (of 28/9/2007)
we stumbled upon a number of errors in...

04/14/2007

05:50 PM GROMACS Bug #117: Reading back XTC trajectories yields "wrong" numbers and errors
This was an implicit solvent simulation, so the absent box makes sense. Is this
the expected behavior for "in vacuo"...
03:37 PM GROMACS Bug #117: Reading back XTC trajectories yields "wrong" numbers and errors
(In reply to comment #4)
> I've reproduced the counting, but this is a feature. Counting is now more or
> less logari...
03:16 PM GROMACS Bug #117: Reading back XTC trajectories yields "wrong" numbers and errors
Hi,
sorry for taking so long. The file is a little more than 100 MB. So I put it on
a website at
http://www.shaman....

11/09/2006

12:54 PM GROMACS Bug #117 (Closed): Reading back XTC trajectories yields "wrong" numbers and errors
For analysis I wanted to check XTC files via gmxcheck prior to running other Gromacs tools.
Issue #1) I noticed that...

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