[gmx-users] g_hbond range checking error

[Dallas B. Warren]

Using this command:
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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
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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)
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############################

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.

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
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When the only tool you own is a hammer, every problem begins to resemble
a nail.