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

Vries, de, H.W. h.w.de.vries.6 at student.rug.nl
Mon Apr 3 14:36:59 CEST 2017

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

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