[gmx-users] Solvent insertion analysis 2

[David van der Spoel]

cfgauna at lab.cricyt.edu.ar wrote:
> Dear David:
> Thanks a lot for your reply.
> I am new using gromacs so please forgive me if i dont understand very well.
> To make my .tpr file with 3.1.4 I have to run again my simulation but this
> time with 3.1.4 version.  The problem is that I work with a box type
> truncated octahedron and this is not supported by version 3.1.4.
> Do I have to change my box type and run again the whole simulation or
> there is an other way to make the .tpr file?
> Thanks again.
> 
You do *not* have to rerun the simulation, just make the tpr file. Then 
run the analysis based on the existing trajectory.
> Sincerely,
> 
>> cfgauna at lab.cricyt.edu.ar wrote:
>>> Hi all:
>>> I´m using gromacs version 3.3.2 and a box type truncated octahedron.
>>> I need to analyze hydrogen bonds with solvent (water)insertion but -ins
>>> option of g_hbond is broken... What should I do?
>>> I´ve allready tried to analyze my trayectory file (maked with 3.3.2)
>>> with
>>> gromacs version 3.1.4 but this was the result:
>>> Fatal error: reading tpx file (din1out.tpr) version 40 with version 24
>>> programit didn´t work...
>>>
>>> Please send me any suggention!
>> you need to make a tpr file with 3.1.4 as well, just for the analysis.
>>> Cecilia
>>>
>>>
> 
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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