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AKEngels / CAST

Conformational Analysis and Search Tool
GNU Lesser General Public License v3.0
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Something with plotting MD temperatures does not work #39

Closed S0S-90 closed 4 years ago

S0S-90 commented 4 years ago

I just tried to reproduce the temperature given by the option MDanalyze_zones by extracting the same temperature from the velofile with the python script plot_zones.py. For some reason the temperature for the first step is always exactly the same but from the second step on the values differ significantly (for example 322 vs. 257 K). I don't know where the error is, in CAST (calculating the temperatures or writing the velocites) or in the python script.

S0S-90 commented 4 years ago

This was a false alarm. I compared the wrong numbers because I didn't had in mind that not every MD step in saved in the velofile.