[gmx-users] problem regarding npt equilibration
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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