RE: Turning off tcl forces

From: JC Gumbart (
Date: Wed Jun 13 2007 - 10:30:29 CDT

I'm not sure if that's possible or not. Another way you could do it though
is to write a loop into your script that only runs when the timestep is
below 10000.

-----Original Message-----
From: [] On Behalf
Of Cesar Luis Avila
Sent: Wednesday, June 13, 2007 9:42 AM
Subject: namd-l: Turning off tcl forces

During membrane equilibration I was using Alek's keep_water_out.tcl
script. After running 10000 steps I wanted to turn off the tcl forces ,
and run for another 200000 steps.

tclForces on
run 10000

tclForces off
run 200000

After the first 10000 steps it stopped with the message

TCL: Reassign waters to push at step: 10000
TCL: Setting parameter tclForces to off
FATAL ERROR: Setting parameter tclForces from script failed!

I guess it is not possible to turn off Tcl Forces within the same
script? Or am I using the wrong command?

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