From: Roman Petrenko (rpetrenko_at_gmail.com)
Date: Fri Mar 13 2009 - 18:45:21 CDT
Dear all,
i have a script that reports the forces exerted on the 1st and 2nd CA
atoms (listed below). How to get rid of TCL-messages in the namd log
file every time i increment a "time"-variable $ts? Please, help.
...
TCL: 3
TCL: 4
TCL: 5
TCL: 6
TCL: 7
TCL: 8
TCL: 9
TCL: 10
TCL: 11
TCL: 12
TCL: 13
TCL: 14
..
-----------------------------------------------------------------------------------------------------------------------------------------
tclForces on
tclForcesScript {
set aid1 [atomid SEG0 1 CA]
set aid2 [atomid SEG0 2 CA]
set tclfreq 500
set ts 1
addatom $aid1
addatom $aid2
proc calcforces {} {
global aid1
global aid2
global tclfreq
global ts
if {[expr $ts % $tclfreq == 0]} {
#print coordinates
loadcoords xyz
foreach {atomid coord} [array get xyz] {
puts "XYZ:$atomid:$ts $coord"
}
#print forces
loadforces f
foreach {atomid force} [array get f] {
puts "FORCEext:$atomid:$ts $force"
}
#print total forces
loadtotalforces ft
foreach {atomid force} [array get ft] {
puts "FORCEtot:$atomid:$ts $force"
}
}
incr ts #<--- this is the beast
#set ts [expr $ts+1]
}
}
-- Roman Petrenko Physics Department University of Cincinnati
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