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

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 m

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

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. See http://manual.gromacs.org/documentation/5.1.1/user-gu

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

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 wrote: > > Hello: i'm running the grompp of NVT but during the run i have the > fo