Hello all,

I am trying to model TIP4P/2005f water using Gromacs 5.1.2. Specifically, I'm 
trying to show how modifying the parameters of the TIP4P/2005f model changes 
the density of states. I wrote a small script to randomly vary the parameters 
and write out the .gro and .top files. When I tried running my molecular 
dynamics run, however, I got the following message:


A list of missing interactions:
               Morse of    686 missing      1

Molecule type 'WAT'
the first 10 missing interactions, except for exclusions:
               Morse atoms    1    3           global    69    71

Fatal error:
1 of the 1029 bonded interactions could not be calculated because some atoms 
involved moved further apart than the multi-body cut-off distance (0.294303 nm) 
or the two-body cut-off distance (1 nm), see option -rdd, for pairs and 
tabulated bonds also see option -ddcheck
For more information and tips for troubleshooting, please check the GROMACS 
website


I'm trying to figure out if this error is because the random values for the 
parameters I chose were bad values (I sample them from a log-normal 
distribution with a mean of the defined values of the TIP4P/2005f values and a 
variance of 1% of those values), or if my script is writing out the .gro and 
.top files incorrectly, or some other cause. Any help that could be provided 
would be greatly appreciated.

Thank you,

Chris

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