Re: [gmx-users] Warning/Error message in NVT & NPT

On Mon, Feb 18, 2013 at 5:24 AM, Wui Zhuan Lim wrote: > > Hi all, > > I'm a beginner in using Gromacs and MD simulation works. > I am currently doing a simulation of enzyme unfolding. > When I began NVT equilibration, a warning note appeared, as shown below: > With twin range cut-offs and SHAKE th

[gmx-users] Warning/Error message in NVT & NPT

Hi all, I'm a beginner in using Gromacs and MD simulation works. I am currently doing a simulation of enzyme unfolding. When I began NVT equilibration, a warning note appeared, as shown below: With twin range cut-offs and SHAKE the virial and pressure are incorrect. At first, I tried to ignore th