[gmx-users] problem regarding npt equilibration

Mark Abraham Mark.Abraham at anu.edu.au
Mon May 16 08:34:38 CEST 2011

On 16/05/2011 4:26 PM, rashi parihar wrote:
> HI all..
> I am doing npt of protein-ligand complex. Now in that error is 
> coming"Pressure scaling more than 1%". How can I overcome this problem?

IIRC that's a warning, not an error. You simulation system was far 
enough from its equilibrium size that it is making big changes in 
volume. This might cause instability and crashes. You should probably 
either pick a better size to start with, or decrease the simulation time 
step to reduce integration errors while equilibrating - and avoid the 
warning by not changing size by as much in each time step.

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