Hi!
On 04/02/2012 04:44 PM, Muhammad Anwar wrote:
I am working with Espresso3.0.1 version. I am doing simulations in
NPT ensemble. I want to compute the density, For this i am computing
the box length using set l [lindex [setmd box_l] 0 ],
The box length is a 3D-vector, as the box can be non-cubic. Therefore
"setmd box_l" will return three numbers.
Secondly, when i open vtf file where saving trajectories, the system
size given in the vtf file is different from the "setmd box_l" which
i am computing. Should not they be same? The system size in vtf is
around double the "setmd box_l".
Yes, they should be the same, and usually they are. Do you have an
example script where the aren't?