[gmx-users] NVT Equilibration getting blown up

[Mark Abraham]

On 1/10/2011 5:09 PM, Ravi Kumar Venkatraman wrote:
> Dear All,
>
>              I am doing NVT equilibration for Ethanol of cubic box of 
> side length 6.10346 nm in OPLSAA ff after doing the Energy 
> Minimisation. My system getting blown up when I do NVT equilibration.
> Following are the some parameters that I have mentioned in *.mdp files,
>
> 100 ps run in 2 fs steps.
>
> cut-off length was 1.0 nm.
>
> Berendsen Thermostat at 298.15 k with 0.1 ps time constant.
>
> lincs constraint for all-bonds.

Those are all normal enough, but smaller timesteps can help during 
equilibration. Other standard advice here 
http://www.gromacs.org/Documentation/Terminology/Blowing_Up#Diagnosing_an_Unstable_System

Mark