[gmx-users] g_hbond range checking error

[David van der Spoel]

Dallas B. Warren wrote:
> Using this command:
> ############################
> g_hbond -f ../76.55-78.95ns.xtc -s ../md_000.tpr -n index.ndx -num
> hbnum_MGL-MGL
> ############################
> 
> I get this output:
> ############################
> Reading file ../md_000.tpr, VERSION 3.2 (single precision)
> Note: tpx file_version 31, software version 40
> Specify 2 groups to analyze:
> Group     0 (         DGL) has 158400 elements
> Group     1 (         MGL) has 100800 elements
> Group     2 (     DGL_MGL) has 259200 elements
> Select a group: 1
> Selected 1: 'MGL'
> Select a group: 1
> Selected 1: 'MGL'
> Calculating hydrogen bonds in MGL (100800 atoms)
> Found 9600 donors and 19200 acceptors
> Reading frame       0 time 76550.000
> Will do grid-seach on 44x46x52 grid, rcut=0.35
> -------------------------------------------------------
> Program g_hbond, VERSION 3.3
> Source code file: gmx_hbond.c, line: 665
> 
> Range checking error:
> Variable gx has value -24. It should have been within [ 0 .. 44 ]
> Please report this to the mailing list (gmx-users at gromacs.org)
> -------------------------------------------------------
> ############################
> 
> Just doing what it tells me to ;-)
> 
> When I get the chance I will upgrade to 3.3.1, but couple of things
> running that I have to leave for the moment.

there's nothing stopping you from having two paralel installations. I 
have at least four :). This is especially a good idea for g_hbond.
> 
> Catch ya,
> 
> Dr. Dallas Warren
> Lecturer
> Department of Pharmaceutical Biology and Pharmacology
> Victorian College of Pharmacy, Monash University
> 381 Royal Parade, Parkville VIC 3010
> dallas.warren at vcp.monash.edu.au
> +61 3 9903 9524
> ---------------------------------
> When the only tool you own is a hammer, every problem begins to resemble
> a nail.
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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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