Dear Joao and Thomas,
Thanks a lot for your kind reply. I am able to calculate the desired
properties by following your answer.
Best regards,
Sudip
Sudip Das
PhD Student
C/o. Prof. S. Balasubramanian
Molecular Simulations Lab
Chemistry and Physics of Materials Unit (CPMU)
Jawaharlal Nehru
You can calculate properties describing molecular shape using PLUMED as a
trajectory post-processing tool. Example input:
GROUP
ATOMS=1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47
LABEL=al
GYRATION TYPE=RADIUS
You can calculate the asphericity, for example. You just need the
components of the gyration tensor which are given by gmx polystat, if my
memory serves me right.
There are several papers about this. A quick search on Google scholar will
surely produce results.
I would link the papers or the form
