[gmx-users] 3rd neighbor

Justin A. Lemkul jalemkul at vt.edu
Fri Jul 1 15:15:08 CEST 2011

Otto Master wrote:
> Hi Everyone,
> I would like to do some changes to the non bonded parameter of GROMOS 
> force field. Especially, I like modify the 3rd neighbor parameters. 
> Unfortunately, I cannot find them in the ffnonbonded.itp file. I assume 
> that the parameter in [ atomtypes ] block are taken from Table 7 
> (Oostenbring et al. JCC 2004, 53A6) and the [ nonbond_params ] contain 
> the hard coded parameter of Table 8. So, where are the parameter of 
> table 9 written?

These are in [pairtypes].  See manual section 5.3.4.



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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