[gmx-users] floating exception

[TANG JIAOWEI]

Thanks. I tried the g_rms command and it seemed no problem.
What I am working on is rubisco, a very big protein and it has small
subunits. I think the subunits are not in big size. My work is to calculate
the number of hydrogen bond between the subunits in different time interval
of the simulation. There  is  problem(floating exception) only in one time
interval.
Thank you!


On 9/4/07, Florian Haberl <Florian.Haberl at chemie.uni-erlangen.de> wrote:
>
> Hi,
>
> On Tuesday, 4. September 2007 09:49, TANG JIAOWEI wrote:
> > Dear all,
> >     I am beginner in Gromacs. When I used g_hbond to calculate the
> number
> > of hydrogen bonds between two proteins, "floating exception" happened. I
> > try it many times, and the same problem is still exsits. Could you tell
> me
> > what is the problem?
> > Thank you !
>
> Please specify your problem more
>
> - size of the system, protein
>
> does other utilities work, does g_hbond work with smaller systems on your
> hardware?
>
> g_hbond needs huge amount of memory, perhaps you have to change your index
> groups to a smaller number our change your analysis computer.
>
>
>
> >
> >
> > Jiaowei Tang
>
>
> Greetings,
>
> Florian
>
> --
>
> -------------------------------------------------------------------------------
> Florian Haberl
> Computer-Chemie-Centrum
> Universitaet Erlangen/ Nuernberg
> Naegelsbachstr 25
> D-91052 Erlangen
> Telephone:     +49(0) − 9131 − 85 26581
> Mailto: florian.haberl AT chemie.uni-erlangen.de
>
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