[AMBER] temperature increments

From: newamber list <newamberlist.gmail.com>
Date: Thu, 24 Apr 2014 03:30:54 +0100

Hi All

I want to see temperature influence so want to increase the temperature
slowly (say 0.5 K increment) like 320K, 320.5K, 321K, 321.5K and further
upto 350K and planning to run 1ns or so for each temperature.

In the output file one can see, in almost all simulations, temperature
fluctuations are nearly +/- 0.5 K over the run. So is it wise to choose dT
as 0.5 K increments or I should increase it say 1K or 2K?

thanks for any suggestions.

JIom
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Received on Wed Apr 23 2014 - 20:00:03 PDT
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