Dear All,

I have a system containing several aggregates after equilibration. I am aiming to calculate the asphericity of each aggregate. With the following commands I could calculate the average gyration tensor eigenvalues over all the aggregates in the system per time.

*compute cc1 all chunk/atom c_agg*

*compute myChunk all gyration/chunk cc1 tensor*

*compute myShape all gyration/shape/chunk myChunk*

*variable P1 equal ave(c_myShape[1])*

*variable P2 equal ave(c_myShape[2])*

*variable P3 equal ave(c_myShape[3])*

*variable P4 equal ave(c_myShape[4])*

*variable P5 equal ave(c_myShape[5])*

*variable P6 equal ave(c_myShape[6])*

*fix shape all print 1 “{P1} {P2} {P3} {P4} {P5} {P6}” file shape.out*

Would it be possible to store these three variables per chunk by time?

Any advice would be appreciated!

Regards,

Katerina