[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
--
========================================
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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