[gmx-users] Temperature for individual amino acid residues

Justin Lemkul jalemkul at vt.edu
Thu May 2 13:26:34 CEST 2013

On 5/2/13 1:54 AM, bipin singh wrote:
> 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
> values.
> OR
> Is there any way to get it from .edr file...




Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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