[gmx-users] Temperature for individual amino acid residues

bipin singh bipinelmat at gmail.com
Thu May 2 07:54:06 CEST 2013

Hi All,

I want to calculate temperature for each individual amino acids residues
present in a protein after the simulation. I know that this can be done
with help of g_traj, but my concern is whether this will give me correct
temperature or not because it was mentioned that g_traj
does not mind the constraints. Please let me know what type of correction
need to done on the output from g_traj if we need correct temperature
Is there any way to get it from .edr file...

Thanks and Regards,
Bipin Singh*

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