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STEER

NAME
STEER - Provide the starting and final time (in fs) for a steered molecular dynamics. The time dependent harmonic potential is defined in the namelist &POTENTIAL using the command ADD_STR_BONDS, ADD_STR_BENDS, ADD_STR_TORS.
SYNOPSIS
STEER     tiniz    tfinal
STEER     temperature  temp0    tempt   tiniz   tfinal
DESCRIPTION
Steer the system with the time dependent mechanical potential defined in the namelist &POTENTIAL, starting the SMD at time tiniz and ending at time tfinal. This command can also be used to gradually change the temperature in conjuction with the command PLOT STEER_TEMPERATURE(&INOUT) where the adimensional thermal work done on the thermostat is printed at regular time intervals (see the PLOT (&INOUT) command).
EXAMPLES
 
&RUN
 ...
 STEER 1000.0 10000.0
 ..
&END
&INOUT 
 ..
 PLOT STEER_ANALYTIC  100.0  OPEN WRK.out
 ..
&END
Start to apply the time dependent potential (see Eq. 7.13) at 1 ps and switch it off at 11 ps. Print out the accumulated work every 100 fs to the file WRK.out. The accumulated work is calculated according to Eq. 7.16.
 
&RUN
 ...
 STEER temperature 300. 1500. 1000.0 11000.0
 ..
&END
&INOUT 
 ..
 PLOT STEER_TEMPERATURE  100.0  OPEN WRKTEMP.out
 ..
&END
rise the temperature form 300 to 1500 K starting at 1 ps and ending at 11 ps, with the constant speed of 120 K /ps. The thermal work is printed every 100 fs to the file WRKTEMP.out.


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next up previous contents index
Next: TIME Up: &RUN Previous: REJECT   Contents   Index