Re: [gmx-users] nrexcl=3: ambiguous?

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

Re: [gmx-users] nrexcl=3: ambiguous?

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

[gmx-users] nrexcl=3: ambiguous?

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