[gmx-users] error:g_hbond

swatik at ncbs.res.in swatik at ncbs.res.in
Thu Sep 10 10:04:23 CEST 2009

Dear All,

I am running 20ns simulation of drug-enzyme complex using Gromacs software
with GROMOS96 43a1 force field. After successful run when I am using
g_hbond for the Hydrogen bond analysis I am getting following error.

Checking for overlap in atoms between Protein and ZPR
Calculating hydrogen bonds between Protein (7456 atoms) and ZPR (30 atoms)
Found 1037 donors and 2081 acceptors
Reading frame       0 time    0.000
Will do grid-seach on 25x25x25 grid, rcut=0.35
Reading frame   15000 time 15000.001  
Program g_hbond_mpi, VERSION 3.3.1
Source code file: gmx_hbond.c, line: 699

Range checking error:
Variable gx has value -23. It should have been within [ 0 .. 25 ]
Please report this to the mailing list (gmx-users at gromacs.org)

Can anybody suggest how to solve this error.


Swati kaushik
Research Scholar
Prof. R. Sowdhamini's lab
National Center for Biological Sciences
Tata Institute of Fundamental Research
UAS-GKVK campus
Bellary road,
Bangalore- 560065
 Lab: 0(91)80- 23 66 62 51
      0(91)80- 67 17 62 51
 Fax: 0(91) 80 23 63 66 62
 Email:  swatik at ncbs.res.in
         swati.kaushik15 at gmail.com

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