[gmx-users] Including water in for restraining

raja raja_28 at fastmail.us
Sat Nov 11 05:41:26 CET 2006

Hi gmxions,
While I am using harmonic restraint for water and Zn, I am unable to do
so since the chain A "itp" file does not contain water, It shows error
as follow 
Program grompp, VERSION 3.3.1
Source code file: toppush.c, line: 1108

Fatal error:
[ file "Protein_ion_A.itp", line 5847 ]:
             Atom index (2905) in bonds out of bounds (1-2900)
How to restraint molecule which is present in out of this itp file ? 

With thanks !
  raja_28 at fastmail.us

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