[gmx-users] You are applying a switch function to vdw forces or potentials from 0 to 1.2 nm

jkrieger at mrc-lmb.cam.ac.uk jkrieger at mrc-lmb.cam.ac.uk
Fri Mar 18 00:16:11 CET 2016

The problem is you have not set rvdw-switch and the default value is 0.
You should instead set this to something closer to rvdw such as 1.0

It looks like vdw-modifier: potential shift would be a better choice and
then rdw-switch isn't used.
for more details

Best wishes

> Hello: i'm running the grompp of NVT but during the run i have the
> following:NOTE: You are applying a switch function to vdw forces or
> potentials from 0 to 1.2 nm, which is more than half the interaction
> ranges whereas switch functions are intended to act only close to the
> cut-offWhat does it means? it' ¶ anything wrong?My rlist, rcoulomb and
> rvdw are 1.2 (in nm), vdwtype: cut-off, vdwmodifier: force-switch,
> coulombtype: PME. Should i decrease rlist, rcoulomb and rvdw? increase my
> rlist to 1.4? or change my vdwtype to switch?
> Thanks
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