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On 16/05/2011 4:26 PM, rashi parihar wrote:
<blockquote
cite="mid:BANLkTik=vxzs_M67nztgtfBedumnkKk=Eg@mail.gmail.com"
type="cite">
<div>HI all..</div>
<div>I am doing npt of protein-ligand complex. Now in that error
is coming"<font color="#6633ff">Pressure scaling more than 1%</font>".
How can I overcome this problem?<br clear="all">
</div>
</blockquote>
<br>
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.<br>
<br>
Mark<br>
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