From: Kamp, Marc vander (Marc.vanderKamp_at_wur.nl)
Date: Mon Jun 21 2004 - 04:19:03 CDT
Dear all,
I would like to gradually heat my system after minimization. I tried to do this by the following settings in the conf. file (in the execution-part of the script, because I would like to do different MD-phases (with/without constraints) in 1 go):
# Heat to $temperature with 25K every 0.5 ps (takes 5 ps to reach 300K)
reassignTemp 50
reassignFreq 250
reassignIncr 25
reassignHold $temperature
When I look into the log-file however, I see that the temperature is reassigned to 300 K (which is the value of $temperature, set by: 'set temperature 300') instead of 50, 75, 100 and so on.
What could be the problem?
Thanks in advance,
Marc
Here's the output of ' grep "REASSIGNING VELOCITIES" test_eq_cpt2.log ' :
REASSIGNING VELOCITIES AT STEP 4000 TO 300 KELVIN.
REASSIGNING VELOCITIES AT STEP 4250 TO 300 KELVIN.
REASSIGNING VELOCITIES AT STEP 4500 TO 300 KELVIN.
REASSIGNING VELOCITIES AT STEP 4750 TO 300 KELVIN.
REASSIGNING VELOCITIES AT STEP 5000 TO 300 KELVIN.
REASSIGNING VELOCITIES AT STEP 5250 TO 300 KELVIN.
REASSIGNING VELOCITIES AT STEP 5500 TO 300 KELVIN.
REASSIGNING VELOCITIES AT STEP 5750 TO 300 KELVIN.
REASSIGNING VELOCITIES AT STEP 6000 TO 300 KELVIN.
REASSIGNING VELOCITIES AT STEP 6250 TO 300 KELVIN.
REASSIGNING VELOCITIES AT STEP 6500 TO 300 KELVIN.
REASSIGNING VELOCITIES AT STEP 6750 TO 300 KELVIN.
REASSIGNING VELOCITIES AT STEP 7000 TO 300 KELVIN.
REASSIGNING VELOCITIES AT STEP 7250 TO 300 KELVIN.
REASSIGNING VELOCITIES AT STEP 7500 TO 300 KELVIN.
REASSIGNING VELOCITIES AT STEP 7750 TO 300 KELVIN.
REASSIGNING VELOCITIES AT STEP 8000 TO 300 KELVIN.
REASSIGNING VELOCITIES AT STEP 8250 TO 300 KELVIN.
REASSIGNING VELOCITIES AT STEP 8500 TO 300 KELVIN.
REASSIGNING VELOCITIES AT STEP 8750 TO 300 KELVIN.
REASSIGNING VELOCITIES AT STEP 9000 TO 300 KELVIN.
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