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DonyaDonya 

adjusting the density of my system

Hi everyone,
 I have constructed a polymer system in an amorphous cell with an initial density of 0.1 g/cm3. Now, I am going to adjust the density to the experimental density value of about 1.0 g/cm3. According to a paper, it might be done by scaling the coordinates but I do not know how to. I searched my question here and I found comments on running forcite at chosen temp. and pressure. I've tried it but I always get lower density.
Could you please help with that?

Cheers,
Donya

 

CarstenCarsten (Accelrys) 
Why don't you already build the system at 1g/ccm?
Jason DeJoannisJason DeJoannis
Hi Donya,

Have you tried building they system at 1.0g/cm3 directly in Amorphous Cell? Perhaps in the paper they did not have access to such a good builder, so they had to resort to more round-about methods.

Usually I find for most polymers I can build my system at 1g/cm3. But when this doesn't work, Amorphous Cell does have a 'ramp density' feature that will actually build at a lower density and then increases the density gradually to reach your target.

Best,
Jason