[gmx-users] Order in which gromacs calculates non-bonded parameters

[Vries, de, H.W.]

Dear all,

I was wondering: what priority does GROMACS use for comparing
[nonbond_params], [pairtypes], and gen-pairs-based cross-terms?

I.e., are pairtypes additive to gen-pairs, with nonbond_params overwriting
any cross-term defined through cross-terms?

The reason I am asking is that I am currently using tabulated potentials
with gen-pairs = no, but I noticed that adjusting cross-terms defined
through [pairtypes] does very little to my simulated properties, whereas
doing the exact same thing under [nonbond_params] does seem to
significantly alter outcomes (i.e. the desired effect). I read the
documentation, but am still slightly confused.

thank you for reading! Would be great to hear from someone.

best regards,

Henry de Vries

-- 
Henry de Vries
Student Topmaster Nanoscience
Micromechanics of Materials Group
tel: +31 (0)6-30520328
office: X5113.0129
Nijenborgh 4, 9747AG
Groningen, Netherlands