[gmx-users] Question about Berendsen thermostat and Nose-Hoover temp coupling

Chih-Ying Lin 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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