I'm not sure off the top of my head. The manual says:
"Pair parameters that are not present in the [ pairtypes ] section are
only generated when gen-pairs is set to “yes” in the [ defaults ]
directive of forcefield.itp"
so it sounds like the parameters in the [ pairtypes ] section should be
Hi Tom,
Thanks for the informative response.
For the Gromos FF the gen-pairs is "no" and then the 1-4 interactions are
taken from the parameters existed [ pairtypes ], if I change the gen-pairs
to "yes" in Gromos FF, would you please confirm me that the parameters in [
pairtypes ] is still in
The GROMOS force fields are somewhat different to the others in that
they provide specific 1-4 interactions by having several different C12
parameters for one atomtype (in some cases). The C12 value used depends
upon the atomtypes involved in the interactions (see tables 7 and 8 of
Dear all,
Any idea please about my both questions below?
The c6 in both [ nonbond_params ] to [ pairtypes ] comes from the
combination rule of c6ij = (c6ii + c6jj)/2 but I could not find any rule
about c12 in either sections!
Thanks.
Alex
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