[gmx-users] g_enemat problem

[David van der Spoel]

On Fri, 2005-03-18 at 14:30 -0500, Samuel Flores wrote:
> Hi, 
> 
>  
> 
> I have a protein in a water box, and would like to know separately the
> potential energies of the protein, of the water, and of the protein-
> water interaction.  However, when I try to do this with g_enemat, I
> get a segmentation fault.  Some web browsing revealed that this is a
> common problem, seemingly an unsolved one.  Is there a solution to
> this?  Can g_energy be used somehow to get this information?
Yes, if you have save the separate components using energy groups.
Otherwise you want to rerun. Check the list archives.
> 
>  
> 
> Any help is much appreciated.
> 
>  
> 
> Sam  
> 
>  
> 
> Samuel Flores
> 
> Graduate Student
> 
> Gerstein Lab 
> 
> Bass 437
> 
> Office: 203.432.5405
> 
> Home: 203.752.2068
> 
>  
> 
> 
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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://xray.bmc.uu.se/~spoel
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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://xray.bmc.uu.se/~spoel
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