[gmx-users] Help on Exclusions and 1-4 Interactions
Mark.Abraham at anu.edu.au
Fri Apr 3 23:45:32 CEST 2009
feng chen wrote:
> Dear all,
> Recently,We have tried to implement our own version of frce felds into
> Gromacs 3.3.3. On the purpose of testing, we dumped out all the
> infrmation from tpr by using gmxdump. Everything goes fine except this
> 1-4 interactions terms. The prblem we had is that even though we had set
> number of exclusion to 3 in our itp files, but still got all 1-4 pairs
> generated(in gmexdump output), together with LJ-14 and Coulomb-14
> energies( in log fiels). This is confusing, since based on our
> understanding whenever number of exclusion is 3, any kinda 1-4
> interaction should be excluded. Thereforce, none of those 1-4 pairs will
> be generated. Well,apparently, that's not the case here for gromacs. And
> we have no idea what's happenning here.
> Any hints or suggestions will be highly appreciated!
Other than reading chapter 5, I can only suggest that you're probably
adding 1-4 interactions in your [ pairs ] section.
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