[gmx-users] Degrees of freedom for each atom ?

[diptipotdar]

Hi,
Thanks for the quick reply, Justin :) .
I got the idea from your solution i.e use of g_traj for calculating
temperature (and this temperature will be -without taking into account the
constraints) .
But I want to calculate the temperature or DOF for each atom(s).
e.g if I have 2 groups say group 1=SOL and group 2= Metal_ligand
Group 1=SOL will have atoms- for one SOL
OW
HW1
HW2

Group 2=Metal_ligand will have-for one Metal ligand chain

M ; (Metal)
S    
CH2_1
CH2_2
CH2_3
CH3_4 

Your solution for getting the temperature is correct for calculating the
temperature of 1) group SOL or 2) group Metal_ligand,
....but I want the DOF for temperature of individual
OW,HW1,HW2,M,S,CH2_1,CH2_2,CH2_3,CH3_4.
Is there any way to find out the individual DOF or temperatures for atom(s)
in the each group ?

Thanks.


--
View this message in context: http://gromacs.5086.x6.nabble.com/Degrees-of-freedom-for-each-atom-tp5015849p5015883.html
Sent from the GROMACS Users Forum mailing list archive at Nabble.com.