[gmx-users] Question about Berendsen thermostat and Nose-Hoover temp coupling
chihying2008 at gmail.com
Mon Jul 21 19:54:20 CEST 2008
My system has been dealt with minimisation and the system was kept
constant at 0 K.
Then, I want to increate the temperature to 300 K using the Berendsen
Should I increase the temperature of the system step by step... ?
increase temp from 0 K to 50 K
51 K - 100 K
101 K - 150 K
151 K - 200 K
201 K - 250 K
251 K - 300 K seperately?
or increase temp from 0 K to 300 K at one time?
After the temperature of the system reaches 300 K, should I use
Nose-Hoover temperature coupling to keep the system at the
equliibration on 300 K?
I have read manual though.....
Thanks a lot
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