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.
Mark
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