Have you saved the velocities? AFAIK, the are not saved by default except on the restart file. Assuming you have the velocities, you can calculate the temperature by first calculating the kinetic energy, then using T=2*KE/(3*k), where k is Boltzmann constant.
—
Gustavo Seabra.
> Em 25 de nov de 2016, à(s) 08:22, diego.soler.uam.es escreveu:
>
>
> Hi, I 've run some simulations and I'd like to be able to extract
> the instantaneous temperatures of just some of the residues. Is there
> a quick way to achieve this? Like a flag with a mask or something? Or
> do I have to do all the hard work processing the output files (not
> much of a problem, but still, it would be nice if there was a quick
> way to accomplish this)?
>
> Thank you
>
>
>
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Received on Fri Nov 25 2016 - 05:30:02 PST
