[gmx-users] Re: Wheter the drift velocity has been removed from calculating the temperature?
zhongqiao_hu at nus.edu.sg
Tue Feb 12 12:29:45 CET 2008
>> I wonder if the drift velocity has been removed from calculating the
>> temperature for a non-equilibrium MD in which a directional movement
>> a group exists due to external force applied.
> Yes it is. Please check the source code in src/mdlib/update.c
Then how can I get the temperature profile as the function of time? In
my simulation, the first group as mobile phase is driven by external
force, the second is fixed as stationary phase. I have turned off the
COM removal. Both the log file and g_energy give temperatures (about 320
K) obviously higher than one (300 K) I set. I guess it is due to the
drift velocity. Is there a good way to get the temperature profile which
is corrected by removing drift velocity?
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