[gmx-users] NVT Equilibration getting blown up

Mark Abraham Mark.Abraham at anu.edu.au
Sat Oct 1 09:32:28 CEST 2011

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 


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