switching SMD in execution script?

From: barner_at_physik.hu-berlin.de
Date: Tue Sep 21 2004 - 09:43:17 CDT

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Hi there,

i want to use NAMD to simulate an abstract model of a stiff chain. For
this task i want to do:

loop over {

1) minimize the system
2) do a movement of one atom
3) do dynamics for a few cycles

}

For stepp 2) i want to use the "SMD" to displace a atom with constant
velocity or the "constantforce" switch of NAMD.
The execution script in the configuration file looks like:

while {1} {
        
        #1
        minimize 1000
        reinitvels $temperature
        #2
        SMD on
        run 1 ;
        #3
        SMD off
        run 1000 ;

}

When Tcl should perform the 'SMD on' line in the script an error
appears:

FATAL ERROR: Setting parameter SMD from script failed

Now the question: is it possible to switch parameters from inside of the
execution script? Is there any other way to solve the problem?

Thanks in advance
Joerg

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