[gmx-users] Order in which gromacs calculates non-bonded parameters
mark.j.abraham at gmail.com
Mon Apr 3 15:08:41 CEST 2017
Offhand, gen-pairs won't work without matching pairtypes, but
nonbond_params will override anything that might have been looked up from
On Mon, Apr 3, 2017 at 2:39 PM Vries, de, H.W. <
h.w.de.vries.6 at student.rug.nl> wrote:
> 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 <+31%206%2030520328>
> office: X5113.0129
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