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

[Mark Abraham]

Hi,

Like it says, you've somehow chosen for a switching radius to start at 0
nm, which you likely did not intend nor should do. Consider your recent
changes.

Mark

On Thu, 17 Mar 2016 17:46 Poncho Arvayo Zatarain <poncho_8629 at hotmail.com>
wrote:

>
> 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' ś 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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