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 ([email protected])
-------------------------------------------------------
############################
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
[EMAIL PROTECTED]
+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
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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