Thanks Mark for your comments.
On 19 February 2018 at 13:21, Mark Abraham wrote:
> Hi,
>
> Typically 1-4 interactions are regarded as bonded interactions implementing
> a non-bonded functional form. So a request to exclude non-bonded
> interactions between atoms connected by adjacent bonds
Hi,
Typically 1-4 interactions are regarded as bonded interactions implementing
a non-bonded functional form. So a request to exclude non-bonded
interactions between atoms connected by adjacent bonds does not apply. The
requirement for particular kinds of 1-4 interactions are imposed by
constructi
Dear Users,
As mentioned in the manual, *nrexcl = 3* means "*excluding non-bonded
interactions between atoms that are no further than 3 bonds away*". This
means, as I understand, 1-4 interactions are also excluded.
However, after simulation when "gmx energy" is used, it gives output for
1-4 inter