From: yxiong_at_mail.ccnu.edu.cn
Date: Sat Dec 06 2003 - 03:42:30 CST
Dear sir,
If I want to do the following MD :
MD simulation first starts at a very low temperature, for example:
T=0 to 50K for 2ps,
T=50 to 100K for 2 ps,
T=100 to 150K for 2 ps,
T=150 to 200K for 2 ps,
T=200 to 250K for 2 ps,
T=250 to 298K for 40 ps, and then kept T=298K (room temperature)].
How should I set parameters in configuration file? I think" reassignFreq,
reassignTemp,reassignIncr,reassignHold" can reassign the temperature. However it
seems these commmands can only reassign the temperature with the same
timesteps(reassignFreq). How should I reassign the temperature with 2ps and 40 ps
?
Moreover I don't understand the meaning of reassignTemp clearly.In userguide, it
means the temperature to which all velocities will be reassigned every
reassignFreq timesteps. Why need all velocities be reassigned to a temperature
every reassignFreq timesteps? Why can't velocities be reassigned to the current
temperature?(For example, if the current temperature is 100K for 2ps MD, the
velocities can be reassigned to 100K.)
I am looking forward to your information!
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