[gmx-users] 3rd neighbor

[Justin A. Lemkul]

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

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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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