From: xiaojing gong (gongxiaojing1981_at_yahoo.com.cn)
Date: Mon Apr 10 2006 - 09:21:13 CDT
Dear all.
I use the tclForcesScript provided by the nanotube tutoral on the NAMD website, but there is often a fatal error when I use a line of command, it is "set z [expr $z-round($z/$cellLengthZ)*$cellLengthZ]" and I don't know why it causes the error. The attachment is the tclForceScript and the error message. Hope you can help me.
Gong Xiaojing
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#############################################################
## EXTRA PARAMETERS ##
#############################################################
tclForces on
tclForcesScript {
set cellLengthZ 73.104 ;# The length of the unit cell in the z-direction, should be the same as the value in "cellBasisVector3"
set LowerBoundary 33.0
set UpperBoundary 38.0
set force {0 0 -0.15}
set watIdList {}
for {set i 33162} {$i<62341} {incr i 3} {
lappend watIdList $i
addatom $i
}
proc calcforces {} {
global cellLengthZ LowerBoundary UpperBoundary force watIdList
loadcoords coorList
foreach i $watIdList {
set z [lindex $coorList($i) 2]
#set z [expr $z-round($z/$cellLengthZ)*$cellLengthZ] ;# Translate this coordinate into its corresponding value in the original unit cell
if {$z<$UpperBoundary || $z>$LowerBoundary} {
addforce $i $force
}
}
}
}
run 5500000
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