[gmx-users] eneconv error

[Rainer Boeckmann]

Thanks Berk!

one possibility is to replace

if(begin>0)

by

if((begin>0) || (readtime[0]>0))

or simply to use the -b option when using eneconv with edr-files not 
starting at 0.

Best,
Rainer

Berk Hess wrote:

>
>
>
>>
>> Hi,
>>
>> has there been any solution to the problem Andre reported some days ago:
>>
>> eneconv -f out*.edr
>> Reading frame 0 time 10.000 Segmentation Error
>>
>> I faced the same error message with version 3.2.1. (at least for 
>> parts of a simulation). g_energy and gmxcheck of the respective 
>> edr-files work fine.
>
>
> I looked in the cvs and it turns out that David van der Spoel
> has fixed a problem in eneconv when the first file did not
> start at time 0 in May.
>
> A diff of the eneconv.c source gives:
> 484c484
> <   if(begin>0)
> ---
>
>>   /* if(begin>0) */
>
> 486c486
> <   else
> ---
>
>>     /* else
>
> 488c488
> <
> ---
>
>>     */
>
> 532c532
> <         if (startee != NULL)
> ---
>
>>         if /*(startee != NULL)*/ (begin > 0)
>
>
> I guess you can fix the code from this diff.
> If not, I can mail you the fixed eneconv.c.
>
> Berk.
>
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-- 
__________________________________________________________
Dr. Rainer Böckmann
Computational Structural Biology - Biochemistry Department
University of Zürich
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
tel:    ++41-(0)1-63-555-93 - fax:    ++41-(0)1-63-568-62
email: rainer at bioc.unizh.ch
http://www.biochem-caflisch.unizh.ch/rainer/
___________________________________________________________